(6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C9H10ClNO3 — CID 138654181

IUPAC(6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12
InChIInChI=1S/C9H10ClNO3/c1-4-6-3-2-5(10)7(9(13)14)11(6)8(4)12/h4,6H,2-3H2,1H3,(H,13,14)/t4-,6+/m0/s1
InChIKeyFUKGBKANXRXQNJ-UJURSFKZSA-N
MW215.64 g/mol
LogP1.16
Rot. Bonds1

About (6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 138654181) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is (6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID138654181
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name(6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12
InChIInChI=1S/C9H10ClNO3/c1-4-6-3-2-5(10)7(9(13)14)11(6)8(4)12/h4,6H,2-3H2,1H3,(H,13,14)/t4-,6+/m0/s1
InChIKeyFUKGBKANXRXQNJ-UJURSFKZSA-N
XLogP1.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 138654181) is (6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12.
What is the InChIKey of (6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is FUKGBKANXRXQNJ-UJURSFKZSA-N. The full InChI is InChI=1S/C9H10ClNO3/c1-4-6-3-2-5(10)7(9(13)14)11(6)8(4)12/h4,6H,2-3H2,1H3,(H,13,14)/t4-,6+/m0/s1.
What are the key properties of (6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 215.64 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 138654181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).