Chemical ID: 4722012

COC(=O)c1c[nH]c(=O)c2c1cccc2
Chemical ID:
4722012
Name [?]:
methyl 1-oxo-2H-isoquinoline-4-carboxylate
SMILES [?]:
COC(=O)c1c[nH]c(=O)c2c1cccc2
InChi [?]:
InChI=1/C11H9NO3/c1-15-11(14)9-6-12-10(13)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,13,14,12,15,6,11,10,5,8,3,7,9,4,2/rA:15nCOCOCCNCOCCCCCC/rB:s1;s2;d3;s3;d5;s6;s7;d8;s8;s5s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H9NO3
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:6.84717
Area:359.261
Solvation:-2.13436
Coulombic:-41.5109
Bond Count [?]
All:16
Single:10
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:203.194
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.41
LogP (Chemaxon):1.09

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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