2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid

C17H13NO2 — CID 139991494

IUPAC2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid
SMILESCc1ccc(C(=CC#N)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H13NO2/c1-12-6-8-13(9-7-12)14(10-11-18)15-4-2-3-5-16(15)17(19)20/h2-10H,1H3,(H,19,20)
InChIKeyQUORMBVVGFMTIZ-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.65
Rot. Bonds3

About 2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid

2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid (PubChem CID 139991494) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid
PubChem CID139991494
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid
SMILESCc1ccc(C(=CC#N)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H13NO2/c1-12-6-8-13(9-7-12)14(10-11-18)15-4-2-3-5-16(15)17(19)20/h2-10H,1H3,(H,19,20)
InChIKeyQUORMBVVGFMTIZ-UHFFFAOYSA-N
XLogP3.65
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid?
The IUPAC name of 2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid (CID 139991494) is 2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid?
The canonical SMILES for 2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid is Cc1ccc(C(=CC#N)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid?
The InChIKey is QUORMBVVGFMTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2/c1-12-6-8-13(9-7-12)14(10-11-18)15-4-2-3-5-16(15)17(19)20/h2-10H,1H3,(H,19,20).
What are the key properties of 2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid?
2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid has a molecular weight of 263.30 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-1-(4-methylphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 139991494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).