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

C15H12BrNO2 — CID 59104534

IUPAC(2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(Br)cc1[C@@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C15H12BrNO2/c1-9-6-7-10(16)8-11(9)14-15(18)17-12-4-2-3-5-13(12)19-14/h2-8,14H,1H3,(H,17,18)/t14-/m0/s1
InChIKeyVYSJZTCLCZRQHH-AWEZNQCLSA-N
MW318.17 g/mol
LogP3.83
Rot. Bonds1

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

(2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one (PubChem CID 59104534) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is (2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one
PubChem CID59104534
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name(2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(Br)cc1[C@@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C15H12BrNO2/c1-9-6-7-10(16)8-11(9)14-15(18)17-12-4-2-3-5-13(12)19-14/h2-8,14H,1H3,(H,17,18)/t14-/m0/s1
InChIKeyVYSJZTCLCZRQHH-AWEZNQCLSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 50823424
2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one
CID 10686792
2-amino-4H-1,4-benzoxazin-3-one
CID 10607101
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one
CID 173238633
2-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzoxazin-3-one
CID 116990845
2-methyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)propanenitrile
CID 116990898
4-bromo-N-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]benzamide
CID 110404641
N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 50823341
5-bromo-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyl]-1,3-dihydroindol-2-one
CID 174456109
3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile
CID 59033339
5-bromo-2-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844847
5-bromo-2-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 84851488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one (CID 59104534) is (2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one is Cc1ccc(Br)cc1[C@@H]1Oc2ccccc2NC1=O.
What is the InChIKey of (2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is VYSJZTCLCZRQHH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12BrNO2/c1-9-6-7-10(16)8-11(9)14-15(18)17-12-4-2-3-5-13(12)19-14/h2-8,14H,1H3,(H,17,18)/t14-/m0/s1.
What are the key properties of (2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one?
(2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 318.17 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59104534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).