2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one

C16H12BrNO4 — CID 1105605

IUPAC2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(-c3ccc(Br)cc3)oc(=O)c2cc1OC
InChIInChI=1S/C16H12BrNO4/c1-20-13-7-11-12(8-14(13)21-2)18-15(22-16(11)19)9-3-5-10(17)6-4-9/h3-8H,1-2H3
InChIKeyCQOVFVPOPHUBGL-UHFFFAOYSA-N
MW362.18 g/mol
LogP3.63
Rot. Bonds3

About 2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one

2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one (PubChem CID 1105605) has the molecular formula C16H12BrNO4 and a molecular weight of 362.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one
PubChem CID1105605
Molecular FormulaC16H12BrNO4
Molecular Weight362.18 g/mol
Exact Mass360.99
IUPAC Name2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(-c3ccc(Br)cc3)oc(=O)c2cc1OC
InChIInChI=1S/C16H12BrNO4/c1-20-13-7-11-12(8-14(13)21-2)18-15(22-16(11)19)9-3-5-10(17)6-4-9/h3-8H,1-2H3
InChIKeyCQOVFVPOPHUBGL-UHFFFAOYSA-N
XLogP3.63
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one (CID 1105605) is 2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one is COc1cc2nc(-c3ccc(Br)cc3)oc(=O)c2cc1OC.
What is the InChIKey of 2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one?
The InChIKey is CQOVFVPOPHUBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO4/c1-20-13-7-11-12(8-14(13)21-2)18-15(22-16(11)19)9-3-5-10(17)6-4-9/h3-8H,1-2H3.
What are the key properties of 2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one?
2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one has a molecular weight of 362.18 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 1105605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).