3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C13H12ClNO3 — CID 5100362

IUPAC3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)C1C2CC2CN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO3/c14-9-3-1-7(2-4-9)12(16)15-6-8-5-10(8)11(15)13(17)18/h1-4,8,10-11H,5-6H2,(H,17,18)
InChIKeyWPDMRWXINIYZKY-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.89
Rot. Bonds2

About 3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 5100362) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID5100362
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)C1C2CC2CN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO3/c14-9-3-1-7(2-4-9)12(16)15-6-8-5-10(8)11(15)13(17)18/h1-4,8,10-11H,5-6H2,(H,17,18)
InChIKeyWPDMRWXINIYZKY-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 5100362) is 3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is O=C(O)C1C2CC2CN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is WPDMRWXINIYZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c14-9-3-1-7(2-4-9)12(16)15-6-8-5-10(8)11(15)13(17)18/h1-4,8,10-11H,5-6H2,(H,17,18).
What are the key properties of 3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 265.70 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 5100362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).