Chemical ID: 6519780

CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Chemical ID:
6519780
Name [?]:
ethyl 4-chloro-3-nitro-benzoate
SMILES [?]:
CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C9H8ClNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,8,11,6,9,10,4,15,12,5,13,14,3/E:(13,14)/CRV:11.5/rA:15nCCOCOCCCCCCN+OO-Cl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;d12;s12;s9;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H8ClNO4
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:2.49479
Area:397.524
Solvation:-7.4433
Coulombic:-29.9011
Bond Count [?]
All:15
Single:10
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:229.617
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.77
LogP (Chemaxon):2.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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