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

C14H8BrNO2 — CID 695639

IUPAC2-(3-bromophenyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccc(Br)c2)nc2ccccc12
InChIInChI=1S/C14H8BrNO2/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(17)18-13/h1-8H
InChIKeyPLJJOOVEIBZBDF-UHFFFAOYSA-N
MW302.13 g/mol
LogP3.62
Rot. Bonds1

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

2-(3-bromophenyl)-3,1-benzoxazin-4-one (PubChem CID 695639) has the molecular formula C14H8BrNO2 and a molecular weight of 302.13 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-3,1-benzoxazin-4-one
PubChem CID695639
Molecular FormulaC14H8BrNO2
Molecular Weight302.13 g/mol
Exact Mass300.97
IUPAC Name2-(3-bromophenyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccc(Br)c2)nc2ccccc12
InChIInChI=1S/C14H8BrNO2/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(17)18-13/h1-8H
InChIKeyPLJJOOVEIBZBDF-UHFFFAOYSA-N
XLogP3.62
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(3-bromophenyl)-3,1-benzoxazin-4-one (CID 695639) is 2-(3-bromophenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(3-bromophenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(3-bromophenyl)-3,1-benzoxazin-4-one is O=c1oc(-c2cccc(Br)c2)nc2ccccc12.
What is the InChIKey of 2-(3-bromophenyl)-3,1-benzoxazin-4-one?
The InChIKey is PLJJOOVEIBZBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2/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-bromophenyl)-3,1-benzoxazin-4-one?
2-(3-bromophenyl)-3,1-benzoxazin-4-one has a molecular weight of 302.13 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 695639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).