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Chemical ID: 6322468

Chemical ID:

6322468

Name [?]:

4-methyl-3-nitro-N,N-dipropyl-benzamide

SMILES [?]:

CCCN(CCC)C(=O)c1ccc(c(c1)[N+](=O)[O-])C

InChi [?]:

InChI=1/C14H20N2O3/c1-4-8-15(9-5-2)14(17)12-7-6-11(3)13(10-12)16(18)19/h6-7,10H,4-5,8-9H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,7,19,2,6,12,11,3,5,15,13,10,14,8,4,16,9,17,18/E:(1,2)(4,5)(8,9)(18,19)/CRV:16.5/rA:19nCCCNCCCCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;s6;s4;d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₀N₂O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	4.97787
Area:	468.546
Solvation:	-6.73578
Coulombic:	-29.9673

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	264.32
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.13
LogP (Chemaxon):	3.23

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value