6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one

C14H13N3O2 — CID 14423588

IUPAC6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(Cc1ccccn1)C(=O)CO2
InChIInChI=1S/C14H13N3O2/c15-10-4-5-13-12(7-10)17(14(18)9-19-13)8-11-3-1-2-6-16-11/h1-7H,8-9,15H2
InChIKeyCKNGRNZHJBQKNW-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.59
Rot. Bonds2

About 6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one

6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one (PubChem CID 14423588) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
PubChem CID14423588
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(Cc1ccccn1)C(=O)CO2
InChIInChI=1S/C14H13N3O2/c15-10-4-5-13-12(7-10)17(14(18)9-19-13)8-11-3-1-2-6-16-11/h1-7H,8-9,15H2
InChIKeyCKNGRNZHJBQKNW-UHFFFAOYSA-N
XLogP1.59
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-amino-4-(pyridin-2-ylmethyl)-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

4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 14423586
4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one
CID 79251552
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506
6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one
CID 43479495
2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 43479505
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one
CID 61311838
7-amino-4-[(6-methyl-2-pyridinyl)methyl]-1,4-benzoxazin-3-one
CID 79267257
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
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

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one (CID 14423588) is 6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)N(Cc1ccccn1)C(=O)CO2.
What is the InChIKey of 6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one?
The InChIKey is CKNGRNZHJBQKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c15-10-4-5-13-12(7-10)17(14(18)9-19-13)8-11-3-1-2-6-16-11/h1-7H,8-9,15H2.
What are the key properties of 6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one?
6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one has a molecular weight of 255.28 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 14423588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).