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

C14H17N3O2 — CID 115253538

IUPAC2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile
SMILESCCC(C#N)CN1C(=O)C(C)Oc2ccc(N)cc21
InChIInChI=1S/C14H17N3O2/c1-3-10(7-15)8-17-12-6-11(16)4-5-13(12)19-9(2)14(17)18/h4-6,9-10H,3,8,16H2,1-2H3
InChIKeyLFSMZFDVIYFTNP-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.93
Rot. Bonds3

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

2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile (PubChem CID 115253538) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile
PubChem CID115253538
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile
SMILESCCC(C#N)CN1C(=O)C(C)Oc2ccc(N)cc21
InChIInChI=1S/C14H17N3O2/c1-3-10(7-15)8-17-12-6-11(16)4-5-13(12)19-9(2)14(17)18/h4-6,9-10H,3,8,16H2,1-2H3
InChIKeyLFSMZFDVIYFTNP-UHFFFAOYSA-N
XLogP1.93
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

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
3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile
CID 115233810
6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one
CID 115201020
6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
CID 117039853
6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197702
6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82338912
6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one
CID 82022157
2-(7-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(cyanomethyl)acetamide
CID 62989118
2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 115130880
7-amino-4-[2-(diethylamino)ethyl]-2-methyl-1,4-benzoxazin-3-one
CID 62987546
3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
CID 82142905

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile?
The IUPAC name of 2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile (CID 115253538) is 2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile.
What is the SMILES notation for 2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile?
The canonical SMILES for 2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile is CCC(C#N)CN1C(=O)C(C)Oc2ccc(N)cc21.
What is the InChIKey of 2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile?
The InChIKey is LFSMZFDVIYFTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-10(7-15)8-17-12-6-11(16)4-5-13(12)19-9(2)14(17)18/h4-6,9-10H,3,8,16H2,1-2H3.
What are the key properties of 2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile?
2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile has a molecular weight of 259.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile is sourced from PubChem (CID 115253538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).