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Chemical ID: 6499816

CC1=C(C(=O)N(C(=O)C1=CNc2ccc(cc2O)[N+](=O)[O-])Cc3ccccc3)C#N

Chemical ID:

6499816

Name [?]:

1-benzyl-5-[(2-hydroxy-4-nitro-phenyl)aminomethylene]-4-methyl-2,6-dioxo-pyridine-3-carbonitrile

SMILES [?]:

CC1=C(C(=O)N(C(=O)C1=CNc2ccc(cc2O)[N+](=O)[O-])Cc3ccccc3)C#N

InChi [?]:

InChI=1/C21H16N4O5/c1-13-16(10-22)20(27)24(12-14-5-3-2-4-6-14)21(28)17(13)11-23-18-8-7-15(25(29)30)9-19(18)26/h2-9,11,23,26H,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,26,25,27,24,28,14,13,16,29,10,22,2,23,15,3,9,12,17,4,7,30,11,6,19,18,5,8,20,21/E:(3,4)(5,6)(29,30)/CRV:25.5/rA:30nCCCCONCOCCNCCCCCCON+OO-CCCCCCCCN/rB:s1;d2;s3;d4;s4;s6;d7;s2s7;w9;s10;s11;s12;d13;s14;d15;d12s16;s17;s15;d19;s19;s6;s22;s23;d24;s25;d26;d23s27;s3;t29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆N₄O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	5.65907
Area:	611.53
Solvation:	-9.62918
Coulombic:	-67.5387

Bond Count [?]

All:	32
Single:	20
Double:	11
Rotors:	5
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	404.376
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.68
LogP (Chemaxon):	2.58

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value