14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid

C17H11NO3 — CID 12525900

IUPAC14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
SMILESN#Cc1ccc2c(c1)C(=O)c1cc(C(=O)O)ccc1CC2
InChIInChI=1S/C17H11NO3/c18-9-10-1-2-11-3-4-12-5-6-13(17(20)21)8-15(12)16(19)14(11)7-10/h1-2,5-8H,3-4H2,(H,20,21)
InChIKeyTVKZVOMVIHGCIK-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.59
Rot. Bonds1

About 14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid

14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid (PubChem CID 12525900) has the molecular formula C17H11NO3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
PubChem CID12525900
Molecular FormulaC17H11NO3
Molecular Weight277.28 g/mol
Exact Mass277.07
IUPAC Name14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
SMILESN#Cc1ccc2c(c1)C(=O)c1cc(C(=O)O)ccc1CC2
InChIInChI=1S/C17H11NO3/c18-9-10-1-2-11-3-4-12-5-6-13(17(20)21)8-15(12)16(19)14(11)7-10/h1-2,5-8H,3-4H2,(H,20,21)
InChIKeyTVKZVOMVIHGCIK-UHFFFAOYSA-N
XLogP2.59
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(5-cyano-2-fluorophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58407554
14-acetyl-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid
CID 12563000
10-oxo-9H-anthracene-2,6-dicarbonitrile
CID 154632317
(2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
CID 146658438
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
(7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 163214099
7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 175422904
3-cyanobenzoic acid;silver
CID 88821173
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 175422917
9,10-dioxoanthracene-2-carbonitrile
CID 13182761
methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate
CID 58407245

Frequently Asked Questions

What is the IUPAC name of 14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid?
The IUPAC name of 14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid (CID 12525900) is 14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid.
What is the SMILES notation for 14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid?
The canonical SMILES for 14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid is N#Cc1ccc2c(c1)C(=O)c1cc(C(=O)O)ccc1CC2.
What is the InChIKey of 14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid?
The InChIKey is TVKZVOMVIHGCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3/c18-9-10-1-2-11-3-4-12-5-6-13(17(20)21)8-15(12)16(19)14(11)7-10/h1-2,5-8H,3-4H2,(H,20,21).
What are the key properties of 14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid?
14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid is sourced from PubChem (CID 12525900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).