6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

C14H13ClO2 — CID 170991470

IUPAC6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC(c2ccccc2)=CC1Cl
InChIInChI=1S/C14H13ClO2/c1-14(13(16)17)8-7-11(9-12(14)15)10-5-3-2-4-6-10/h2-9,12H,1H3,(H,16,17)
InChIKeyQRGXIYHCWZQOCS-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.34
Rot. Bonds2

About 6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 170991470) has the molecular formula C14H13ClO2 and a molecular weight of 248.71 g/mol. Its IUPAC name is 6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID170991470
Molecular FormulaC14H13ClO2
Molecular Weight248.71 g/mol
Exact Mass248.06
IUPAC Name6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC(c2ccccc2)=CC1Cl
InChIInChI=1S/C14H13ClO2/c1-14(13(16)17)8-7-11(9-12(14)15)10-5-3-2-4-6-10/h2-9,12H,1H3,(H,16,17)
InChIKeyQRGXIYHCWZQOCS-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.34
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 6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 170991470) is 6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is CC1(C(=O)O)C=CC(c2ccccc2)=CC1Cl.
What is the InChIKey of 6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QRGXIYHCWZQOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2/c1-14(13(16)17)8-7-11(9-12(14)15)10-5-3-2-4-6-10/h2-9,12H,1H3,(H,16,17).
What are the key properties of 6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 248.71 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 170991470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).