5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one

C15H12BrNO2 — CID 166821525

IUPAC5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one
SMILESCc1ccccc1C1NC(=O)Oc2cccc(Br)c21
InChIInChI=1S/C15H12BrNO2/c1-9-5-2-3-6-10(9)14-13-11(16)7-4-8-12(13)19-15(18)17-14/h2-8,14H,1H3,(H,17,18)
InChIKeyDRCDWYXSIZOMIM-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.95
Rot. Bonds1

About 5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one

5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one (PubChem CID 166821525) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one
PubChem CID166821525
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one
SMILESCc1ccccc1C1NC(=O)Oc2cccc(Br)c21
InChIInChI=1S/C15H12BrNO2/c1-9-5-2-3-6-10(9)14-13-11(16)7-4-8-12(13)19-15(18)17-14/h2-8,14H,1H3,(H,17,18)
InChIKeyDRCDWYXSIZOMIM-UHFFFAOYSA-N
XLogP3.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one?
The IUPAC name of 5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one (CID 166821525) is 5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one.
What is the SMILES notation for 5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one?
The canonical SMILES for 5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one is Cc1ccccc1C1NC(=O)Oc2cccc(Br)c21.
What is the InChIKey of 5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one?
The InChIKey is DRCDWYXSIZOMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c1-9-5-2-3-6-10(9)14-13-11(16)7-4-8-12(13)19-15(18)17-14/h2-8,14H,1H3,(H,17,18).
What are the key properties of 5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one?
5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one has a molecular weight of 318.17 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-methylphenyl)-3,4-dihydro-1,3-benzoxazin-2-one is sourced from PubChem (CID 166821525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).