Chemical ID: 6433960

COC(=O)c1cccc(c1)[N+](=O)[O-]
Chemical ID:
6433960
Name [?]:
methyl 3-nitrobenzoate
SMILES [?]:
COC(=O)c1cccc(c1)[N+](=O)[O-]
InChi [?]:
InChI=1/C8H7NO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,6,8,10,5,9,3,11,4,12,13,2/E:(11,12)/CRV:9.5/rA:13nCOCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H7NO4
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:1.52054
Area:349.225
Solvation:-7.21009
Coulombic:-30.8154
Bond Count [?]
All:13
Single:8
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:181.146
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.73
LogP (Chemaxon):1.55

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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