3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile

C14H17N3O2 — CID 115233810

IUPAC3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile
SMILESCC1Oc2ccc(N)cc2N(CC(C)(C)C#N)C1=O
InChIInChI=1S/C14H17N3O2/c1-9-13(18)17(8-14(2,3)7-15)11-6-10(16)4-5-12(11)19-9/h4-6,9H,8,16H2,1-3H3
InChIKeyBESXXAOTOYJJFC-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.93
Rot. Bonds2

About 3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile

3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile (PubChem CID 115233810) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile
PubChem CID115233810
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile
SMILESCC1Oc2ccc(N)cc2N(CC(C)(C)C#N)C1=O
InChIInChI=1S/C14H17N3O2/c1-9-13(18)17(8-14(2,3)7-15)11-6-10(16)4-5-12(11)19-9/h4-6,9H,8,16H2,1-3H3
InChIKeyBESXXAOTOYJJFC-UHFFFAOYSA-N
XLogP1.93
TPSA79.35 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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile
CID 115253538
6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one
CID 115201020
6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115198284
6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115120302
6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197702
4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one
CID 82143236
6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
CID 117039853
3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile
CID 115233774
4-(2-aminoethyl)-6-tert-butyl-2-methyl-1,4-benzoxazin-3-one
CID 82142321
7-amino-4-(3-hydroxy-3-methylbutyl)-2-methyl-1,4-benzoxazin-3-one
CID 79354843
2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide
CID 62989118
6-(1-amino-2-methylpropan-2-yl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 115259686

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile (CID 115233810) is 3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile is CC1Oc2ccc(N)cc2N(CC(C)(C)C#N)C1=O.
What is the InChIKey of 3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile?
The InChIKey is BESXXAOTOYJJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-13(18)17(8-14(2,3)7-15)11-6-10(16)4-5-12(11)19-9/h4-6,9H,8,16H2,1-3H3.
What are the key properties of 3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile?
3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile has a molecular weight of 259.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115233810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).