Chemical ID: 4728123

COC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Chemical ID:
4728123
Name [?]:
methyl 4-chloro-3-nitro-benzoate
SMILES [?]:
COC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C8H6ClNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,7,10,5,8,9,3,14,11,4,12,13,2/E:(12,13)/CRV:10.5/rA:14nCOCOCCCCCCN+OO-Cl/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;s8;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H6ClNO4
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:1.68636
Area:371.753
Solvation:-7.60747
Coulombic:-29.5825
Bond Count [?]
All:14
Single:9
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:215.59
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.35
LogP (Chemaxon):2.07

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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