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

C15H13BrN2O2 — CID 84609544

IUPAC5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one
SMILESNc1cccc2c1N(Cc1cccc(Br)c1)C(=O)CO2
InChIInChI=1S/C15H13BrN2O2/c16-11-4-1-3-10(7-11)8-18-14(19)9-20-13-6-2-5-12(17)15(13)18/h1-7H,8-9,17H2
InChIKeyBCGGSWLDGUIVHI-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.96
Rot. Bonds2

About 5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one

5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 84609544) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID84609544
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one
SMILESNc1cccc2c1N(Cc1cccc(Br)c1)C(=O)CO2
InChIInChI=1S/C15H13BrN2O2/c16-11-4-1-3-10(7-11)8-18-14(19)9-20-13-6-2-5-12(17)15(13)18/h1-7H,8-9,17H2
InChIKeyBCGGSWLDGUIVHI-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one (CID 84609544) is 5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one is Nc1cccc2c1N(Cc1cccc(Br)c1)C(=O)CO2.
What is the InChIKey of 5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is BCGGSWLDGUIVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c16-11-4-1-3-10(7-11)8-18-14(19)9-20-13-6-2-5-12(17)15(13)18/h1-7H,8-9,17H2.
What are the key properties of 5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one?
5-amino-4-[(3-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 5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 84609544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).