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

C8H9ClN2O3 — CID 12878908

IUPAC(6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12
InChIInChI=1S/C8H9ClN2O3/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14/h4-5H,1-2,10H2,(H,13,14)/t4-,5-/m1/s1
InChIKeyQNXHTHMVKRGOSJ-RFZPGFLSSA-N
MW216.62 g/mol
LogP-0.15
Rot. Bonds1

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

(6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 12878908) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID12878908
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name(6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12
InChIInChI=1S/C8H9ClN2O3/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14/h4-5H,1-2,10H2,(H,13,14)/t4-,5-/m1/s1
InChIKeyQNXHTHMVKRGOSJ-RFZPGFLSSA-N
XLogP-0.15
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 12878908) is (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12.
What is the InChIKey of (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is QNXHTHMVKRGOSJ-RFZPGFLSSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14/h4-5H,1-2,10H2,(H,13,14)/t4-,5-/m1/s1.
What are the key properties of (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 216.62 g/mol, XLogP of -0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 12878908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).