6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one

C15H13BrN2O2 — CID 43479506

IUPAC6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(Cc1ccccc1Br)C(=O)CO2
InChIInChI=1S/C15H13BrN2O2/c16-12-4-2-1-3-10(12)8-18-13-7-11(17)5-6-14(13)20-9-15(18)19/h1-7H,8-9,17H2
InChIKeyYDJONOZGBLBBOF-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.96
Rot. Bonds2

About 6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one

6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 43479506) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID43479506
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(Cc1ccccc1Br)C(=O)CO2
InChIInChI=1S/C15H13BrN2O2/c16-12-4-2-1-3-10(12)8-18-13-7-11(17)5-6-14(13)20-9-15(18)19/h1-7H,8-9,17H2
InChIKeyYDJONOZGBLBBOF-UHFFFAOYSA-N
XLogP2.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 43479505
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 14423588
6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one
CID 61482029
6-amino-4-[(2,4-difluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 62197648
6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one
CID 43479495
4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one
CID 64768477
7-amino-4-[(2-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 62987889
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
7-amino-4-[(2,3-dichlorophenyl)methyl]-1,4-benzoxazin-3-one
CID 107306378
6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one
CID 61311838

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one (CID 43479506) is 6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one is Nc1ccc2c(c1)N(Cc1ccccc1Br)C(=O)CO2.
What is the InChIKey of 6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is YDJONOZGBLBBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c16-12-4-2-1-3-10(12)8-18-13-7-11(17)5-6-14(13)20-9-15(18)19/h1-7H,8-9,17H2.
What are the key properties of 6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one?
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 333.19 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 43479506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).