3-cyclopenta-1,4-dien-1-ylbenzoic acid

C12H9O2- — CID 25036890

IUPAC3-cyclopenta-1,4-dien-1-ylbenzoic acid
SMILESO=C(O)c1cccc(-c2cc[cH-]c2)c1
InChIInChI=1S/C12H9O2/c13-12(14)11-7-3-6-10(8-11)9-4-1-2-5-9/h1-8H,(H,13,14)/q-1
InChIKeyNJHNGONUABYLHE-UHFFFAOYSA-N
MW185.20 g/mol
LogP2.77
Rot. Bonds2

About 3-cyclopenta-1,4-dien-1-ylbenzoic acid

3-cyclopenta-1,4-dien-1-ylbenzoic acid (PubChem CID 25036890) has the molecular formula C12H9O2- and a molecular weight of 185.20 g/mol. Its IUPAC name is 3-cyclopenta-1,4-dien-1-ylbenzoic acid.

Molecular Properties

Compound Name3-cyclopenta-1,4-dien-1-ylbenzoic acid
PubChem CID25036890
Molecular FormulaC12H9O2-
Molecular Weight185.20 g/mol
Exact Mass185.06
IUPAC Name3-cyclopenta-1,4-dien-1-ylbenzoic acid
SMILESO=C(O)c1cccc(-c2cc[cH-]c2)c1
InChIInChI=1S/C12H9O2/c13-12(14)11-7-3-6-10(8-11)9-4-1-2-5-9/h1-8H,(H,13,14)/q-1
InChIKeyNJHNGONUABYLHE-UHFFFAOYSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyclopenta-1,3-diene;3-cyclopenta-1,4-dien-1-ylbenzoic acid;iron(2+)
CID 50918245
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(4-chlorophenyl)benzoic acid
CID 2757419
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729

Frequently Asked Questions

What is the IUPAC name of 3-cyclopenta-1,4-dien-1-ylbenzoic acid?
The IUPAC name of 3-cyclopenta-1,4-dien-1-ylbenzoic acid (CID 25036890) is 3-cyclopenta-1,4-dien-1-ylbenzoic acid.
What is the SMILES notation for 3-cyclopenta-1,4-dien-1-ylbenzoic acid?
The canonical SMILES for 3-cyclopenta-1,4-dien-1-ylbenzoic acid is O=C(O)c1cccc(-c2cc[cH-]c2)c1.
What is the InChIKey of 3-cyclopenta-1,4-dien-1-ylbenzoic acid?
The InChIKey is NJHNGONUABYLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9O2/c13-12(14)11-7-3-6-10(8-11)9-4-1-2-5-9/h1-8H,(H,13,14)/q-1.
What are the key properties of 3-cyclopenta-1,4-dien-1-ylbenzoic acid?
3-cyclopenta-1,4-dien-1-ylbenzoic acid has a molecular weight of 185.20 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta-1,4-dien-1-ylbenzoic acid is sourced from PubChem (CID 25036890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).