6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one

C16H12BrNO3 — CID 1253920

IUPAC6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one
SMILESCCOc1ccccc1-c1nc2ccc(Br)cc2c(=O)o1
InChIInChI=1S/C16H12BrNO3/c1-2-20-14-6-4-3-5-11(14)15-18-13-8-7-10(17)9-12(13)16(19)21-15/h3-9H,2H2,1H3
InChIKeyZDDNIOQKENOXGP-UHFFFAOYSA-N
MW346.18 g/mol
LogP4.02
Rot. Bonds3

About 6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one

6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one (PubChem CID 1253920) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is 6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one
PubChem CID1253920
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one
SMILESCCOc1ccccc1-c1nc2ccc(Br)cc2c(=O)o1
InChIInChI=1S/C16H12BrNO3/c1-2-20-14-6-4-3-5-11(14)15-18-13-8-7-10(17)9-12(13)16(19)21-15/h3-9H,2H2,1H3
InChIKeyZDDNIOQKENOXGP-UHFFFAOYSA-N
XLogP4.02
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethoxyphenyl)-6-methyl-3,1-benzoxazin-4-one
CID 9320225
6-bromo-2-(2-fluorophenyl)-3,1-benzoxazin-4-one
CID 132786054
2-(2-chlorophenyl)-6,7-diethoxy-3,1-benzoxazin-4-one
CID 8012933
2-(4-bromo-2-ethoxyphenyl)-1,3-benzoxazole
CID 135333421
6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one
CID 742622
2-(2-bromophenyl)-6-[[2-(2-bromophenyl)-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one
CID 4214551
2-(1-benzofuran-2-yl)-6-bromo-3,1-benzoxazin-4-one
CID 9323110
5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione
CID 4243875
3-(3-bromophenyl)-5-(2-ethoxyphenyl)-1,2,4-oxadiazole
CID 2231572
6-methoxy-2-(2-methylphenyl)-3,1-benzoxazin-4-one
CID 10400770
2-[2,4-di(propan-2-yl)phenyl]-6-ethoxy-7-methoxy-3,1-benzoxazin-4-one
CID 25400595
2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one
CID 21082436

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one (CID 1253920) is 6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one is CCOc1ccccc1-c1nc2ccc(Br)cc2c(=O)o1.
What is the InChIKey of 6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one?
The InChIKey is ZDDNIOQKENOXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-2-20-14-6-4-3-5-11(14)15-18-13-8-7-10(17)9-12(13)16(19)21-15/h3-9H,2H2,1H3.
What are the key properties of 6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one?
6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one has a molecular weight of 346.18 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-ethoxyphenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 1253920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).