1-phenylcyclohexa-2,5-diene-1-carboxylic acid

C13H12O2 — CID 11481068

IUPAC1-phenylcyclohexa-2,5-diene-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)C=CCC=C1
InChIInChI=1S/C13H12O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-10H,2H2,(H,14,15)
InChIKeyPIFFRUPUXWILBW-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.53
Rot. Bonds2

About 1-phenylcyclohexa-2,5-diene-1-carboxylic acid

1-phenylcyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 11481068) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-phenylcyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-phenylcyclohexa-2,5-diene-1-carboxylic acid
PubChem CID11481068
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name1-phenylcyclohexa-2,5-diene-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)C=CCC=C1
InChIInChI=1S/C13H12O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-10H,2H2,(H,14,15)
InChIKeyPIFFRUPUXWILBW-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-diphenylcyclopropane-1,1-dicarboxylic acid
CID 18401961
(1-benzylcyclohexa-2,5-dien-1-yl) hydrogen carbonate
CID 69345985
N-ethyl-N-[1-(1-phenylcyclohexa-2,5-dien-1-yl)propan-2-yl]acetamide
CID 23459464
2-phenyl-3H-furan-2-carboxylic acid
CID 151281654
2-(1-phenylcyclohexa-2,5-dien-1-yl)ethanamine
CID 23459455
2H-picene-4a-carboxylic acid
CID 91318998
(1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 93484070
2-phenyl-1,3-dihydroindene-2-carboxylic acid
CID 15055778
1-phenylcyclobut-2-en-1-ol
CID 174635537
cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid
CID 10954383
2,5-dioxo-3-phenylpyrrolidine-3-carboxylic acid
CID 161371718
[1-(3,3-dideuterio-2-methylprop-2-enyl)cyclohexa-2,5-dien-1-yl]benzene
CID 146167697

Frequently Asked Questions

What is the IUPAC name of 1-phenylcyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 1-phenylcyclohexa-2,5-diene-1-carboxylic acid (CID 11481068) is 1-phenylcyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 1-phenylcyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 1-phenylcyclohexa-2,5-diene-1-carboxylic acid is O=C(O)C1(c2ccccc2)C=CCC=C1.
What is the InChIKey of 1-phenylcyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is PIFFRUPUXWILBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-10H,2H2,(H,14,15).
What are the key properties of 1-phenylcyclohexa-2,5-diene-1-carboxylic acid?
1-phenylcyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 200.24 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylcyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 11481068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).