1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid

C15H13NO2 — CID 175204128

IUPAC1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=C(c2ccccc2)CC(C#N)(C(=O)O)C=C1
InChIInChI=1S/C15H13NO2/c1-11-7-8-15(10-16,14(17)18)9-13(11)12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,17,18)
InChIKeyQAGLKQLUILWQKM-UHFFFAOYSA-N
MW239.27 g/mol
LogP3.01
Rot. Bonds2

About 1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid

1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175204128) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175204128
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=C(c2ccccc2)CC(C#N)(C(=O)O)C=C1
InChIInChI=1S/C15H13NO2/c1-11-7-8-15(10-16,14(17)18)9-13(11)12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,17,18)
InChIKeyQAGLKQLUILWQKM-UHFFFAOYSA-N
XLogP3.01
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 175187792
5-methyl-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 150376189
1,1'-biphenyl;2-methylidenepropanedinitrile
CID 87130284
bis(acetonitrile);1,1'-biphenyl
CID 175366291
5,5-dimethyl-2,3-diphenylcyclohex-2-en-1-one
CID 142736509
4,4-diamino-2-phenylcyclohexa-1,5-dien-1-ol
CID 174844200
acetic acid;1,1'-biphenyl;ethane
CID 91464981
acetic acid;1,1'-biphenyl;zinc
CID 70522083
1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150355282
4,6-dicyano-6-methyl-5-phenylcyclohexa-2,4-diene-1-carboxamide
CID 175745364
1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174889468
5-methyl-4-phenyl-1,3-dihydropyrrol-2-one
CID 11469349

Frequently Asked Questions

What is the IUPAC name of 1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 175204128) is 1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid is CC1=C(c2ccccc2)CC(C#N)(C(=O)O)C=C1.
What is the InChIKey of 1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QAGLKQLUILWQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-11-7-8-15(10-16,14(17)18)9-13(11)12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175204128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).