2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile

C12H13N3O2 — CID 115129047

IUPAC2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile
SMILESCn1c(=O)oc2ccc(NC(C)(C)C#N)cc21
InChIInChI=1S/C12H13N3O2/c1-12(2,7-13)14-8-4-5-10-9(6-8)15(3)11(16)17-10/h4-6,14H,1-3H3
InChIKeyHMTWTVYRLGQEPD-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.85
Rot. Bonds2

About 2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile

2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile (PubChem CID 115129047) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile
PubChem CID115129047
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile
SMILESCn1c(=O)oc2ccc(NC(C)(C)C#N)cc21
InChIInChI=1S/C12H13N3O2/c1-12(2,7-13)14-8-4-5-10-9(6-8)15(3)11(16)17-10/h4-6,14H,1-3H3
InChIKeyHMTWTVYRLGQEPD-UHFFFAOYSA-N
XLogP1.85
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115133179
2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile
CID 115129916
5-(methoxymethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115258275
2,2,2-trifluoro-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 115190137
2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile
CID 115129616
2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide
CID 115174971
3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one
CID 115235442
5-(2-aminoanilino)-3-methyl-1,3-benzoxazol-2-one
CID 115124313
2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115179138
2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168537447
3-(methylamino)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 83547008
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile?
The IUPAC name of 2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile (CID 115129047) is 2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile.
What is the SMILES notation for 2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile?
The canonical SMILES for 2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile is Cn1c(=O)oc2ccc(NC(C)(C)C#N)cc21.
What is the InChIKey of 2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile?
The InChIKey is HMTWTVYRLGQEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-12(2,7-13)14-8-4-5-10-9(6-8)15(3)11(16)17-10/h4-6,14H,1-3H3.
What are the key properties of 2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile?
2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile has a molecular weight of 231.25 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile is sourced from PubChem (CID 115129047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).