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Chemical ID: 6291142

Chemical ID:

6291142

Name [?]:

1-(3-nitro-4-pyrrolidin-1-yl-phenyl)ethanone

SMILES [?]:

CC(=O)c1ccc(c(c1)[N+](=O)[O-])N2CCCC2

InChi [?]:

InChI=1/C12H14N2O3/c1-9(15)10-4-5-11(12(8-10)14(16)17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,16,5,6,14,17,9,2,4,7,8,13,10,3,11,12/E:(2,3)(6,7)(16,17)/CRV:14.5/rA:17nCCOCCCCCCN+OO-NCCCC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;d10;s10;s7;s13;s14;s15;s13s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₄N₂O₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	1.16372
Area:	403.713
Solvation:	-8.92911
Coulombic:	-23.5301

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	234.251
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.35
LogP (Chemaxon):	1.9

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value