2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one

C13H8BrNO3 — CID 2231188

IUPAC2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one
SMILESCc1ccc2nc(-c3ccc(Br)o3)oc(=O)c2c1
InChIInChI=1S/C13H8BrNO3/c1-7-2-3-9-8(6-7)13(16)18-12(15-9)10-4-5-11(14)17-10/h2-6H,1H3
InChIKeyHREQOUGNQJNFMP-UHFFFAOYSA-N
MW306.12 g/mol
LogP3.52
Rot. Bonds1

About 2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one

2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one (PubChem CID 2231188) has the molecular formula C13H8BrNO3 and a molecular weight of 306.12 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one
PubChem CID2231188
Molecular FormulaC13H8BrNO3
Molecular Weight306.12 g/mol
Exact Mass304.97
IUPAC Name2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one
SMILESCc1ccc2nc(-c3ccc(Br)o3)oc(=O)c2c1
InChIInChI=1S/C13H8BrNO3/c1-7-2-3-9-8(6-7)13(16)18-12(15-9)10-4-5-11(14)17-10/h2-6H,1H3
InChIKeyHREQOUGNQJNFMP-UHFFFAOYSA-N
XLogP3.52
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one (CID 2231188) is 2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one is Cc1ccc2nc(-c3ccc(Br)o3)oc(=O)c2c1.
What is the InChIKey of 2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one?
The InChIKey is HREQOUGNQJNFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO3/c1-7-2-3-9-8(6-7)13(16)18-12(15-9)10-4-5-11(14)17-10/h2-6H,1H3.
What are the key properties of 2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one?
2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one has a molecular weight of 306.12 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-6-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 2231188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).