2-chlorocyclohexene-1-carboxylic acid

C7H9ClO2 — CID 4527166

IUPAC2-chlorocyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(Cl)CCCC1
InChIInChI=1S/C7H9ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H2,(H,9,10)
InChIKeyZODRKAXSGHOHFF-UHFFFAOYSA-N
MW160.60 g/mol
LogP2.14
Rot. Bonds1

About 2-chlorocyclohexene-1-carboxylic acid

2-chlorocyclohexene-1-carboxylic acid (PubChem CID 4527166) has the molecular formula C7H9ClO2 and a molecular weight of 160.60 g/mol. Its IUPAC name is 2-chlorocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-chlorocyclohexene-1-carboxylic acid
PubChem CID4527166
Molecular FormulaC7H9ClO2
Molecular Weight160.60 g/mol
Exact Mass160.03
IUPAC Name2-chlorocyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(Cl)CCCC1
InChIInChI=1S/C7H9ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H2,(H,9,10)
InChIKeyZODRKAXSGHOHFF-UHFFFAOYSA-N
XLogP2.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chlorocyclohexene-1-carboxylic acid?
The IUPAC name of 2-chlorocyclohexene-1-carboxylic acid (CID 4527166) is 2-chlorocyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-chlorocyclohexene-1-carboxylic acid?
The canonical SMILES for 2-chlorocyclohexene-1-carboxylic acid is O=C(O)C1=C(Cl)CCCC1.
What is the InChIKey of 2-chlorocyclohexene-1-carboxylic acid?
The InChIKey is ZODRKAXSGHOHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H2,(H,9,10).
What are the key properties of 2-chlorocyclohexene-1-carboxylic acid?
2-chlorocyclohexene-1-carboxylic acid has a molecular weight of 160.60 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorocyclohexene-1-carboxylic acid is sourced from PubChem (CID 4527166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).