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

C14H8ClNO2 — CID 754553

IUPAC2-(4-chlorophenyl)-1,3-benzoxazin-4-one
SMILESO=c1nc(-c2ccc(Cl)cc2)oc2ccccc12
InChIInChI=1S/C14H8ClNO2/c15-10-7-5-9(6-8-10)14-16-13(17)11-3-1-2-4-12(11)18-14/h1-8H
InChIKeyDKIUWRPUGJJXPP-UHFFFAOYSA-N
MW257.68 g/mol
LogP3.51
Rot. Bonds1

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

2-(4-chlorophenyl)-1,3-benzoxazin-4-one (PubChem CID 754553) has the molecular formula C14H8ClNO2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,3-benzoxazin-4-one
PubChem CID754553
Molecular FormulaC14H8ClNO2
Molecular Weight257.68 g/mol
Exact Mass257.02
IUPAC Name2-(4-chlorophenyl)-1,3-benzoxazin-4-one
SMILESO=c1nc(-c2ccc(Cl)cc2)oc2ccccc12
InChIInChI=1S/C14H8ClNO2/c15-10-7-5-9(6-8-10)14-16-13(17)11-3-1-2-4-12(11)18-14/h1-8H
InChIKeyDKIUWRPUGJJXPP-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-(4-chlorophenyl)-1,3-benzoxazin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-1,3-benzoxazin-4-one (CID 754553) is 2-(4-chlorophenyl)-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1,3-benzoxazin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-1,3-benzoxazin-4-one is O=c1nc(-c2ccc(Cl)cc2)oc2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-1,3-benzoxazin-4-one?
The InChIKey is DKIUWRPUGJJXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2/c15-10-7-5-9(6-8-10)14-16-13(17)11-3-1-2-4-12(11)18-14/h1-8H.
What are the key properties of 2-(4-chlorophenyl)-1,3-benzoxazin-4-one?
2-(4-chlorophenyl)-1,3-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-(4-chlorophenyl)-1,3-benzoxazin-4-one is sourced from PubChem (CID 754553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).