2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile

C12H13N3O2 — CID 115129016

IUPAC2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
SMILESCC(C)(C#N)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H13N3O2/c1-12(2,7-13)15-8-3-4-10-9(5-8)14-11(16)6-17-10/h3-5,15H,6H2,1-2H3,(H,14,16)
InChIKeyDLXOQIFHUJVANF-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.73
Rot. Bonds2

About 2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile

2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile (PubChem CID 115129016) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
PubChem CID115129016
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
SMILESCC(C)(C#N)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H13N3O2/c1-12(2,7-13)15-8-3-4-10-9(5-8)14-11(16)6-17-10/h3-5,15H,6H2,1-2H3,(H,14,16)
InChIKeyDLXOQIFHUJVANF-UHFFFAOYSA-N
XLogP1.73
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 115129595
2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile
CID 115253534
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 24654705
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268
6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one
CID 115204716
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 104860016
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 62387189
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
CID 115201016

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile?
The IUPAC name of 2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile (CID 115129016) is 2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile.
What is the SMILES notation for 2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile?
The canonical SMILES for 2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile is CC(C)(C#N)Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile?
The InChIKey is DLXOQIFHUJVANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-12(2,7-13)15-8-3-4-10-9(5-8)14-11(16)6-17-10/h3-5,15H,6H2,1-2H3,(H,14,16).
What are the key properties of 2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile?
2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile has a molecular weight of 231.25 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile is sourced from PubChem (CID 115129016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).