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

C14H17N3O2 — CID 116940419

IUPAC3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
SMILESCC1Oc2ccc(C(N)C(C)(C)C#N)cc2NC1=O
InChIInChI=1S/C14H17N3O2/c1-8-13(18)17-10-6-9(4-5-11(10)19-8)12(16)14(2,3)7-15/h4-6,8,12H,16H2,1-3H3,(H,17,18)
InChIKeyVBHHAXZXSPLMOB-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.96
Rot. Bonds2

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

3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile (PubChem CID 116940419) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile.

Molecular Properties

Compound Name3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
PubChem CID116940419
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
SMILESCC1Oc2ccc(C(N)C(C)(C)C#N)cc2NC1=O
InChIInChI=1S/C14H17N3O2/c1-8-13(18)17-10-6-9(4-5-11(10)19-8)12(16)14(2,3)7-15/h4-6,8,12H,16H2,1-3H3,(H,17,18)
InChIKeyVBHHAXZXSPLMOB-UHFFFAOYSA-N
XLogP1.96
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116932657
2-methyl-2-[methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129171
3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116909945
methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide
CID 117043226
6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116937736
6-[amino(cyclopentyl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82500530
6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116940571
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)propanenitrile
CID 84784648
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
CID 82469609
6-[(1R)-1-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82758141

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
The IUPAC name of 3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile (CID 116940419) is 3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile.
What is the SMILES notation for 3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
The canonical SMILES for 3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile is CC1Oc2ccc(C(N)C(C)(C)C#N)cc2NC1=O.
What is the InChIKey of 3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
The InChIKey is VBHHAXZXSPLMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8-13(18)17-10-6-9(4-5-11(10)19-8)12(16)14(2,3)7-15/h4-6,8,12H,16H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile has a molecular weight of 259.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile is sourced from PubChem (CID 116940419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).