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Chemical ID: 6533284

CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OC

Chemical ID:

6533284

Name [?]:

isopropyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

SMILES [?]:

CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OC

InChi [?]:

InChI=1/C19H22N2O6/c1-10(2)27-19(23)16-12(4)20-11(3)15(18(22)26-5)17(16)13-7-6-8-14(9-13)21(24)25/h6-10,17,20H,1-5H3

InChi Info:

AuxInfo=1/0/N:13,14,1,8,27,17,16,18,20,12,2,6,15,19,3,5,4,24,9,7,21,25,10,22,23,26,11/E:(1,2)(24,25)/CRV:21.5/rA:27cCCCCCCNCCOOCCCCCCCCCN+OO-COOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s11;s12;s12;s4;s15;d16;s17;d18;d15s19;s19;d21;s21;s3;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂N₂O₆
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	5.99826
Area:	542.605
Solvation:	-7.56686
Coulombic:	-61.8378

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	374.388
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.13
LogP (Chemaxon):	1.0

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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