3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine

C13H12BrN3O — CID 90425841

IUPAC3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine
SMILESNc1cccc2c1CN(c1cccnc1Br)CO2
InChIInChI=1S/C13H12BrN3O/c14-13-11(4-2-6-16-13)17-7-9-10(15)3-1-5-12(9)18-8-17/h1-6H,7-8,15H2
InChIKeyQYONMDCSMOMRLH-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.78
Rot. Bonds1

About 3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine

3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine (PubChem CID 90425841) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine.

Molecular Properties

Compound Name3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine
PubChem CID90425841
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine
SMILESNc1cccc2c1CN(c1cccnc1Br)CO2
InChIInChI=1S/C13H12BrN3O/c14-13-11(4-2-6-16-13)17-7-9-10(15)3-1-5-12(9)18-8-17/h1-6H,7-8,15H2
InChIKeyQYONMDCSMOMRLH-UHFFFAOYSA-N
XLogP2.78
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine?
The IUPAC name of 3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine (CID 90425841) is 3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine.
What is the SMILES notation for 3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine?
The canonical SMILES for 3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine is Nc1cccc2c1CN(c1cccnc1Br)CO2.
What is the InChIKey of 3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine?
The InChIKey is QYONMDCSMOMRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-13-11(4-2-6-16-13)17-7-9-10(15)3-1-5-12(9)18-8-17/h1-6H,7-8,15H2.
What are the key properties of 3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine?
3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine has a molecular weight of 306.16 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-pyridinyl)-2,4-dihydro-1,3-benzoxazin-5-amine is sourced from PubChem (CID 90425841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).