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

C14H17N3O2 — CID 115129171

IUPAC2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
SMILESCC1Oc2ccc(N(C)C(C)(C)C#N)cc2NC1=O
InChIInChI=1S/C14H17N3O2/c1-9-13(18)16-11-7-10(5-6-12(11)19-9)17(4)14(2,3)8-15/h5-7,9H,1-4H3,(H,16,18)
InChIKeyINYJXBDLTIGRQN-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.14
Rot. Bonds2

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

2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile (PubChem CID 115129171) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
PubChem CID115129171
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
SMILESCC1Oc2ccc(N(C)C(C)(C)C#N)cc2NC1=O
InChIInChI=1S/C14H17N3O2/c1-9-13(18)16-11-7-10(5-6-12(11)19-9)17(4)14(2,3)8-15/h5-7,9H,1-4H3,(H,16,18)
InChIKeyINYJXBDLTIGRQN-UHFFFAOYSA-N
XLogP2.14
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
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

methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide
CID 117043226
3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116940419
3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116909945
1-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 115168250
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
CID 82469609
N-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-oxoacetamide
CID 115166089
6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116932657
6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115215537
3,3-difluoro-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116840759
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile?
The IUPAC name of 2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile (CID 115129171) is 2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile.
What is the SMILES notation for 2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile?
The canonical SMILES for 2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile is CC1Oc2ccc(N(C)C(C)(C)C#N)cc2NC1=O.
What is the InChIKey of 2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile?
The InChIKey is INYJXBDLTIGRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-13(18)16-11-7-10(5-6-12(11)19-9)17(4)14(2,3)8-15/h5-7,9H,1-4H3,(H,16,18).
What are the key properties of 2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile?
2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile has a molecular weight of 259.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile is sourced from PubChem (CID 115129171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).