2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile

C16H13N3O2 — CID 82346063

IUPAC2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)COc2cccc(N)c21
InChIInChI=1S/C16H13N3O2/c17-8-11-4-1-2-5-12(11)9-19-15(20)10-21-14-7-3-6-13(18)16(14)19/h1-7H,9-10,18H2
InChIKeyCNUQIHYQOWTUHX-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.07
Rot. Bonds2

About 2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile

2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile (PubChem CID 82346063) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
PubChem CID82346063
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)COc2cccc(N)c21
InChIInChI=1S/C16H13N3O2/c17-8-11-4-1-2-5-12(11)9-19-15(20)10-21-14-7-3-6-13(18)16(14)19/h1-7H,9-10,18H2
InChIKeyCNUQIHYQOWTUHX-UHFFFAOYSA-N
XLogP2.07
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile 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
2-[(5-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 95947957
5-amino-4-[(3-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 84609544
5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
CID 82346075
2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile
CID 82338216
5-amino-4-butyl-1,4-benzoxazin-3-one
CID 82346066
5-amino-4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 82346099
2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)-N-phenylacetamide
CID 82346003
2-[(2-oxo-3,4-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 62875457
2-[(2,4,6-trioxo-1,3-diazinan-1-yl)methyl]benzonitrile
CID 118182749
2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile
CID 43165255
2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 114523963

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The IUPAC name of 2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile (CID 82346063) is 2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)COc2cccc(N)c21.
What is the InChIKey of 2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The InChIKey is CNUQIHYQOWTUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c17-8-11-4-1-2-5-12(11)9-19-15(20)10-21-14-7-3-6-13(18)16(14)19/h1-7H,9-10,18H2.
What are the key properties of 2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile has a molecular weight of 279.30 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 82346063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).