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

C15H10BrNO3 — CID 21082436

IUPAC2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one
SMILESCOc1ccc2nc(-c3ccc(Br)cc3)oc(=O)c2c1
InChIInChI=1S/C15H10BrNO3/c1-19-11-6-7-13-12(8-11)15(18)20-14(17-13)9-2-4-10(16)5-3-9/h2-8H,1H3
InChIKeyBWHFTXVXSJJEHN-UHFFFAOYSA-N
MW332.15 g/mol
LogP3.63
Rot. Bonds2

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

2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one (PubChem CID 21082436) has the molecular formula C15H10BrNO3 and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one
PubChem CID21082436
Molecular FormulaC15H10BrNO3
Molecular Weight332.15 g/mol
Exact Mass330.98
IUPAC Name2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one
SMILESCOc1ccc2nc(-c3ccc(Br)cc3)oc(=O)c2c1
InChIInChI=1S/C15H10BrNO3/c1-19-11-6-7-13-12(8-11)15(18)20-14(17-13)9-2-4-10(16)5-3-9/h2-8H,1H3
InChIKeyBWHFTXVXSJJEHN-UHFFFAOYSA-N
XLogP3.63
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one (CID 21082436) is 2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one is COc1ccc2nc(-c3ccc(Br)cc3)oc(=O)c2c1.
What is the InChIKey of 2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one?
The InChIKey is BWHFTXVXSJJEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3/c1-19-11-6-7-13-12(8-11)15(18)20-14(17-13)9-2-4-10(16)5-3-9/h2-8H,1H3.
What are the key properties of 2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one?
2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one has a molecular weight of 332.15 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 21082436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).