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Chemical ID: 4806338

Chemical ID:

4806338

Name [?]:

4-allylamino-1-methyl-3-nitro-quinolin-2-one

SMILES [?]:

Cn1c2ccccc2c(c(c1=O)[N+](=O)[O-])NCC=C

InChi [?]:

InChI=1/C13H13N3O3/c1-3-8-14-11-9-6-4-5-7-10(9)15(2)13(17)12(11)16(18)19/h3-7,14H,1,8H2,2H3

InChi Info:

AuxInfo=1/0/N:19,1,18,6,5,7,4,17,8,3,9,10,11,16,2,13,12,14,15/E:(18,19)/CRV:16.5/rA:19nCNCCCCCCCCCON+OO-NCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s2s10;d11;s10;d13;s13;s9;s16;s17;d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₃O₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	2.41099
Area:	424.139
Solvation:	-8.19249
Coulombic:	-42.9127

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	259.261
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.71
LogP (Chemaxon):	3.1

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value