6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one

C16H14BrNO2 — CID 61098369

IUPAC6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(C(Br)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C16H14BrNO2/c1-10-3-2-4-11(7-10)16(17)12-5-6-14-13(8-12)18-15(19)9-20-14/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyJAGNUMHZHUFCPR-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.81
Rot. Bonds2

About 6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one

6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 61098369) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID61098369
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(C(Br)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C16H14BrNO2/c1-10-3-2-4-11(7-10)16(17)12-5-6-14-13(8-12)18-15(19)9-20-14/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyJAGNUMHZHUFCPR-UHFFFAOYSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[bromo-(2,6-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61097571
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[bromo-(4-chloro-3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 107991749
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
[(3-methylphenyl)-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]phosphonic acid;propan-2-ol
CID 42948661
6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68982207
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
CID 43161468
6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one
CID 107002724
6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43342929
6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084818

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 61098369) is 6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one is Cc1cccc(C(Br)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of 6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JAGNUMHZHUFCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-10-3-2-4-11(7-10)16(17)12-5-6-14-13(8-12)18-15(19)9-20-14/h2-8,16H,9H2,1H3,(H,18,19).
What are the key properties of 6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 332.20 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61098369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).