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

C14H8BrNO2 — CID 72696232

IUPAC3-(4-bromophenyl)-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1-c1ccc(Br)cc1
InChIInChI=1S/C14H8BrNO2/c15-10-7-5-9(6-8-10)13-14(17)18-12-4-2-1-3-11(12)16-13/h1-8H
InChIKeyLWMQDDYRXQSKFU-UHFFFAOYSA-N
MW302.13 g/mol
LogP3.62
Rot. Bonds1

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

3-(4-bromophenyl)-1,4-benzoxazin-2-one (PubChem CID 72696232) has the molecular formula C14H8BrNO2 and a molecular weight of 302.13 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1,4-benzoxazin-2-one
PubChem CID72696232
Molecular FormulaC14H8BrNO2
Molecular Weight302.13 g/mol
Exact Mass300.97
IUPAC Name3-(4-bromophenyl)-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1-c1ccc(Br)cc1
InChIInChI=1S/C14H8BrNO2/c15-10-7-5-9(6-8-10)13-14(17)18-12-4-2-1-3-11(12)16-13/h1-8H
InChIKeyLWMQDDYRXQSKFU-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 3-(4-bromophenyl)-1,4-benzoxazin-2-one?
The IUPAC name of 3-(4-bromophenyl)-1,4-benzoxazin-2-one (CID 72696232) is 3-(4-bromophenyl)-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-1,4-benzoxazin-2-one?
The canonical SMILES for 3-(4-bromophenyl)-1,4-benzoxazin-2-one is O=c1oc2ccccc2nc1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1,4-benzoxazin-2-one?
The InChIKey is LWMQDDYRXQSKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2/c15-10-7-5-9(6-8-10)13-14(17)18-12-4-2-1-3-11(12)16-13/h1-8H.
What are the key properties of 3-(4-bromophenyl)-1,4-benzoxazin-2-one?
3-(4-bromophenyl)-1,4-benzoxazin-2-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 3-(4-bromophenyl)-1,4-benzoxazin-2-one is sourced from PubChem (CID 72696232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).