1-chlorocyclohexa-2,4-diene-1-carboxylic acid

C7H7ClO2 — CID 54002536

IUPAC1-chlorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(Cl)C=CC=CC1
InChIInChI=1S/C7H7ClO2/c8-7(6(9)10)4-2-1-3-5-7/h1-4H,5H2,(H,9,10)
InChIKeyKMPYKLXMFSIZGJ-UHFFFAOYSA-N
MW158.58 g/mol
LogP1.56
Rot. Bonds1

About 1-chlorocyclohexa-2,4-diene-1-carboxylic acid

1-chlorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 54002536) has the molecular formula C7H7ClO2 and a molecular weight of 158.58 g/mol. Its IUPAC name is 1-chlorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-chlorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID54002536
Molecular FormulaC7H7ClO2
Molecular Weight158.58 g/mol
Exact Mass158.01
IUPAC Name1-chlorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(Cl)C=CC=CC1
InChIInChI=1S/C7H7ClO2/c8-7(6(9)10)4-2-1-3-5-7/h1-4H,5H2,(H,9,10)
InChIKeyKMPYKLXMFSIZGJ-UHFFFAOYSA-N
XLogP1.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.58
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chlorocyclohexa-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chlorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-chlorocyclohexa-2,4-diene-1-carboxylic acid (CID 54002536) is 1-chlorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-chlorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-chlorocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(Cl)C=CC=CC1.
What is the InChIKey of 1-chlorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is KMPYKLXMFSIZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO2/c8-7(6(9)10)4-2-1-3-5-7/h1-4H,5H2,(H,9,10).
What are the key properties of 1-chlorocyclohexa-2,4-diene-1-carboxylic acid?
1-chlorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 158.58 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 54002536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).