7-chlorophenoxazin-3-one

C12H6ClNO2 — CID 71114704

IUPAC7-chlorophenoxazin-3-one
SMILESO=c1ccc2nc3ccc(Cl)cc3oc-2c1
InChIInChI=1S/C12H6ClNO2/c13-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)14-9/h1-6H
InChIKeyIIYQJQMURYPKAL-UHFFFAOYSA-N
MW231.64 g/mol
LogP2.95
Rot. Bonds

About 7-chlorophenoxazin-3-one

7-chlorophenoxazin-3-one (PubChem CID 71114704) has the molecular formula C12H6ClNO2 and a molecular weight of 231.64 g/mol. Its IUPAC name is 7-chlorophenoxazin-3-one.

Molecular Properties

Compound Name7-chlorophenoxazin-3-one
PubChem CID71114704
Molecular FormulaC12H6ClNO2
Molecular Weight231.64 g/mol
Exact Mass231.01
IUPAC Name7-chlorophenoxazin-3-one
SMILESO=c1ccc2nc3ccc(Cl)cc3oc-2c1
InChIInChI=1S/C12H6ClNO2/c13-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)14-9/h1-6H
InChIKeyIIYQJQMURYPKAL-UHFFFAOYSA-N
XLogP2.95
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chlorophenoxazin-3-one?
The IUPAC name of 7-chlorophenoxazin-3-one (CID 71114704) is 7-chlorophenoxazin-3-one.
What is the SMILES notation for 7-chlorophenoxazin-3-one?
The canonical SMILES for 7-chlorophenoxazin-3-one is O=c1ccc2nc3ccc(Cl)cc3oc-2c1.
What is the InChIKey of 7-chlorophenoxazin-3-one?
The InChIKey is IIYQJQMURYPKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO2/c13-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)14-9/h1-6H.
What are the key properties of 7-chlorophenoxazin-3-one?
7-chlorophenoxazin-3-one has a molecular weight of 231.64 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chlorophenoxazin-3-one is sourced from PubChem (CID 71114704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).