(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone

C16H14BrNO2 — CID 84609318

IUPAC(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCOc3cc(Br)ccc32)cc1
InChIInChI=1S/C16H14BrNO2/c1-11-2-4-12(5-3-11)16(19)18-8-9-20-15-10-13(17)6-7-14(15)18/h2-7,10H,8-9H2,1H3
InChIKeyWACHYISUMMEGST-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.80
Rot. Bonds1

About (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone

(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone (PubChem CID 84609318) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone
PubChem CID84609318
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCOc3cc(Br)ccc32)cc1
InChIInChI=1S/C16H14BrNO2/c1-11-2-4-12(5-3-11)16(19)18-8-9-20-15-10-13(17)6-7-14(15)18/h2-7,10H,8-9H2,1H3
InChIKeyWACHYISUMMEGST-UHFFFAOYSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone?
The IUPAC name of (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone (CID 84609318) is (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCOc3cc(Br)ccc32)cc1.
What is the InChIKey of (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone?
The InChIKey is WACHYISUMMEGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-11-2-4-12(5-3-11)16(19)18-8-9-20-15-10-13(17)6-7-14(15)18/h2-7,10H,8-9H2,1H3.
What are the key properties of (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone?
(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone has a molecular weight of 332.20 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 84609318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).