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

C12H13N3O2 — CID 115231484

IUPAC4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile
SMILESCn1c(=O)oc2cc(NCCCC#N)ccc21
InChIInChI=1S/C12H13N3O2/c1-15-10-5-4-9(14-7-3-2-6-13)8-11(10)17-12(15)16/h4-5,8,14H,2-3,7H2,1H3
InChIKeyZAQBZRBJXABYKZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.85
Rot. Bonds4

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

4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile (PubChem CID 115231484) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile.

Molecular Properties

Compound Name4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile
PubChem CID115231484
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile
SMILESCn1c(=O)oc2cc(NCCCC#N)ccc21
InChIInChI=1S/C12H13N3O2/c1-15-10-5-4-9(14-7-3-2-6-13)8-11(10)17-12(15)16/h4-5,8,14H,2-3,7H2,1H3
InChIKeyZAQBZRBJXABYKZ-UHFFFAOYSA-N
XLogP1.85
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one
CID 115197727
3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one
CID 115224646
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile
CID 115231741
2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile
CID 115253561
6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115119444
4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
CID 116840935
4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
CID 116940059
2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide
CID 115174971
6-[(4-amino-2-methylbutyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115202361
4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
CID 116862125
6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115243274
3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one
CID 115210603

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile?
The IUPAC name of 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile (CID 115231484) is 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile.
What is the SMILES notation for 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile?
The canonical SMILES for 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile is Cn1c(=O)oc2cc(NCCCC#N)ccc21.
What is the InChIKey of 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile?
The InChIKey is ZAQBZRBJXABYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-15-10-5-4-9(14-7-3-2-6-13)8-11(10)17-12(15)16/h4-5,8,14H,2-3,7H2,1H3.
What are the key properties of 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile?
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile has a molecular weight of 231.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile is sourced from PubChem (CID 115231484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).