3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile

C15H19N3O2 — CID 82162624

IUPAC3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
SMILESCCC1(CC)Oc2cccc(N)c2N(CCC#N)C1=O
InChIInChI=1S/C15H19N3O2/c1-3-15(4-2)14(19)18(10-6-9-16)13-11(17)7-5-8-12(13)20-15/h5,7-8H,3-4,6,10,17H2,1-2H3
InChIKeyGHITZCPNHFPSDP-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.47
Rot. Bonds4

About 3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile

3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile (PubChem CID 82162624) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
PubChem CID82162624
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
SMILESCCC1(CC)Oc2cccc(N)c2N(CCC#N)C1=O
InChIInChI=1S/C15H19N3O2/c1-3-15(4-2)14(19)18(10-6-9-16)13-11(17)7-5-8-12(13)20-15/h5,7-8H,3-4,6,10,17H2,1-2H3
InChIKeyGHITZCPNHFPSDP-UHFFFAOYSA-N
XLogP2.47
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile 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-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The IUPAC name of 3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile (CID 82162624) is 3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile.
What is the SMILES notation for 3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The canonical SMILES for 3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile is CCC1(CC)Oc2cccc(N)c2N(CCC#N)C1=O.
What is the InChIKey of 3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The InChIKey is GHITZCPNHFPSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-15(4-2)14(19)18(10-6-9-16)13-11(17)7-5-8-12(13)20-15/h5,7-8H,3-4,6,10,17H2,1-2H3.
What are the key properties of 3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile has a molecular weight of 273.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile is sourced from PubChem (CID 82162624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).