1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C8H9ClO2 — CID 67687733

IUPAC1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C=CC=CC1(Cl)C(=O)O
InChIInChI=1S/C8H9ClO2/c1-6-4-2-3-5-8(6,9)7(10)11/h2-6H,1H3,(H,10,11)
InChIKeyHXWWWQYPCXLNLY-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.81
Rot. Bonds1

About 1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid

1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67687733) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67687733
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C=CC=CC1(Cl)C(=O)O
InChIInChI=1S/C8H9ClO2/c1-6-4-2-3-5-8(6,9)7(10)11/h2-6H,1H3,(H,10,11)
InChIKeyHXWWWQYPCXLNLY-UHFFFAOYSA-N
XLogP1.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 67687733) is 1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1C=CC=CC1(Cl)C(=O)O.
What is the InChIKey of 1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is HXWWWQYPCXLNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-6-4-2-3-5-8(6,9)7(10)11/h2-6H,1H3,(H,10,11).
What are the key properties of 1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 172.61 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67687733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).