2-(3-chlorophenyl)-3,1-benzoxazin-4-one

C14H8ClNO2 — CID 702833

IUPAC2-(3-chlorophenyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccc(Cl)c2)nc2ccccc12
InChIInChI=1S/C14H8ClNO2/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(17)18-13/h1-8H
InChIKeyNJISSPNMTCZNHF-UHFFFAOYSA-N
MW257.68 g/mol
LogP3.51
Rot. Bonds1

About 2-(3-chlorophenyl)-3,1-benzoxazin-4-one

2-(3-chlorophenyl)-3,1-benzoxazin-4-one (PubChem CID 702833) has the molecular formula C14H8ClNO2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3,1-benzoxazin-4-one
PubChem CID702833
Molecular FormulaC14H8ClNO2
Molecular Weight257.68 g/mol
Exact Mass257.02
IUPAC Name2-(3-chlorophenyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccc(Cl)c2)nc2ccccc12
InChIInChI=1S/C14H8ClNO2/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(17)18-13/h1-8H
InChIKeyNJISSPNMTCZNHF-UHFFFAOYSA-N
XLogP3.51
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(3-chlorophenyl)-3,1-benzoxazin-4-one (CID 702833) is 2-(3-chlorophenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(3-chlorophenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(3-chlorophenyl)-3,1-benzoxazin-4-one is O=c1oc(-c2cccc(Cl)c2)nc2ccccc12.
What is the InChIKey of 2-(3-chlorophenyl)-3,1-benzoxazin-4-one?
The InChIKey is NJISSPNMTCZNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(17)18-13/h1-8H.
What are the key properties of 2-(3-chlorophenyl)-3,1-benzoxazin-4-one?
2-(3-chlorophenyl)-3,1-benzoxazin-4-one has a molecular weight of 257.68 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 702833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).