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

C8H9ClO2 — CID 154273567

IUPAC4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC(Cl)=CC1
InChIInChI=1S/C8H9ClO2/c1-8(7(10)11)4-2-6(9)3-5-8/h2-4H,5H2,1H3,(H,10,11)
InChIKeyLTZDYMFOFLLZCY-UHFFFAOYSA-N
MW172.61 g/mol
LogP2.16
Rot. Bonds1

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

4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 154273567) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID154273567
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC(Cl)=CC1
InChIInChI=1S/C8H9ClO2/c1-8(7(10)11)4-2-6(9)3-5-8/h2-4H,5H2,1H3,(H,10,11)
InChIKeyLTZDYMFOFLLZCY-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 154273567) is 4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1(C(=O)O)C=CC(Cl)=CC1.
What is the InChIKey of 4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is LTZDYMFOFLLZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-8(7(10)11)4-2-6(9)3-5-8/h2-4H,5H2,1H3,(H,10,11).
What are the key properties of 4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 172.61 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 154273567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).