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

C8H7ClN4O3 — CID 12878913

IUPAC(6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES[N-]=[N+]=N[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12
InChIInChI=1S/C8H7ClN4O3/c9-3-1-2-4-5(11-12-10)7(14)13(4)6(3)8(15)16/h4-5H,1-2H2,(H,15,16)/t4-,5-/m1/s1
InChIKeyGFMDEWVVMYVJQE-RFZPGFLSSA-N
MW242.62 g/mol
LogP1.20
Rot. Bonds2

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

(6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 12878913) has the molecular formula C8H7ClN4O3 and a molecular weight of 242.62 g/mol. Its IUPAC name is (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID12878913
Molecular FormulaC8H7ClN4O3
Molecular Weight242.62 g/mol
Exact Mass242.02
IUPAC Name(6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES[N-]=[N+]=N[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12
InChIInChI=1S/C8H7ClN4O3/c9-3-1-2-4-5(11-12-10)7(14)13(4)6(3)8(15)16/h4-5H,1-2H2,(H,15,16)/t4-,5-/m1/s1
InChIKeyGFMDEWVVMYVJQE-RFZPGFLSSA-N
XLogP1.20
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.62
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 12878913) is (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [N-]=[N+]=N[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12.
What is the InChIKey of (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GFMDEWVVMYVJQE-RFZPGFLSSA-N. The full InChI is InChI=1S/C8H7ClN4O3/c9-3-1-2-4-5(11-12-10)7(14)13(4)6(3)8(15)16/h4-5H,1-2H2,(H,15,16)/t4-,5-/m1/s1.
What are the key properties of (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 242.62 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 12878913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).