7-azido-6-chloro-3H-2-benzofuran-1-one

C8H4ClN3O2 — CID 169325814

IUPAC7-azido-6-chloro-3H-2-benzofuran-1-one
SMILES[N-]=[N+]=Nc1c(Cl)ccc2c1C(=O)OC2
InChIInChI=1S/C8H4ClN3O2/c9-5-2-1-4-3-14-8(13)6(4)7(5)11-12-10/h1-2H,3H2
InChIKeyYEBPOZFCRUNEDR-UHFFFAOYSA-N
MW209.59 g/mol
LogP2.95
Rot. Bonds1

About 7-azido-6-chloro-3H-2-benzofuran-1-one

7-azido-6-chloro-3H-2-benzofuran-1-one (PubChem CID 169325814) has the molecular formula C8H4ClN3O2 and a molecular weight of 209.59 g/mol. Its IUPAC name is 7-azido-6-chloro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-azido-6-chloro-3H-2-benzofuran-1-one
PubChem CID169325814
Molecular FormulaC8H4ClN3O2
Molecular Weight209.59 g/mol
Exact Mass209.00
IUPAC Name7-azido-6-chloro-3H-2-benzofuran-1-one
SMILES[N-]=[N+]=Nc1c(Cl)ccc2c1C(=O)OC2
InChIInChI=1S/C8H4ClN3O2/c9-5-2-1-4-3-14-8(13)6(4)7(5)11-12-10/h1-2H,3H2
InChIKeyYEBPOZFCRUNEDR-UHFFFAOYSA-N
XLogP2.95
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.59
LogP ≤ 52.95
H-Bond Donors ≤ 50
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'}

Analyze 7-azido-6-chloro-3H-2-benzofuran-1-one 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 7-azido-6-chloro-3H-2-benzofuran-1-one?
The IUPAC name of 7-azido-6-chloro-3H-2-benzofuran-1-one (CID 169325814) is 7-azido-6-chloro-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-azido-6-chloro-3H-2-benzofuran-1-one?
The canonical SMILES for 7-azido-6-chloro-3H-2-benzofuran-1-one is [N-]=[N+]=Nc1c(Cl)ccc2c1C(=O)OC2.
What is the InChIKey of 7-azido-6-chloro-3H-2-benzofuran-1-one?
The InChIKey is YEBPOZFCRUNEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O2/c9-5-2-1-4-3-14-8(13)6(4)7(5)11-12-10/h1-2H,3H2.
What are the key properties of 7-azido-6-chloro-3H-2-benzofuran-1-one?
7-azido-6-chloro-3H-2-benzofuran-1-one has a molecular weight of 209.59 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azido-6-chloro-3H-2-benzofuran-1-one is sourced from PubChem (CID 169325814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).