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

C12H13N3O2 — CID 116940059

IUPAC4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
SMILESCn1c(=O)oc2cc(C(N)CCC#N)ccc21
InChIInChI=1S/C12H13N3O2/c1-15-10-5-4-8(9(14)3-2-6-13)7-11(10)17-12(15)16/h4-5,7,9H,2-3,14H2,1H3
InChIKeyATEUYCJQVMXHPM-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.44
Rot. Bonds3

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

4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile (PubChem CID 116940059) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile.

Molecular Properties

Compound Name4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
PubChem CID116940059
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
SMILESCn1c(=O)oc2cc(C(N)CCC#N)ccc21
InChIInChI=1S/C12H13N3O2/c1-15-10-5-4-8(9(14)3-2-6-13)7-11(10)17-12(15)16/h4-5,7,9H,2-3,14H2,1H3
InChIKeyATEUYCJQVMXHPM-UHFFFAOYSA-N
XLogP1.44
TPSA84.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one
CID 65447465
6-(1-amino-3-cyclohexylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62273475
2-[2-amino-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethoxy]acetamide
CID 55054065
4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
CID 116840935
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile
CID 115231484
6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932681
6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341274
4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanenitrile
CID 116862125
6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 116948451
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile
CID 115231741
6-(1-amino-2-pyrrolidin-2-ylethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116936028
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile?
The IUPAC name of 4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile (CID 116940059) is 4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile.
What is the SMILES notation for 4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile?
The canonical SMILES for 4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile is Cn1c(=O)oc2cc(C(N)CCC#N)ccc21.
What is the InChIKey of 4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile?
The InChIKey is ATEUYCJQVMXHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-15-10-5-4-8(9(14)3-2-6-13)7-11(10)17-12(15)16/h4-5,7,9H,2-3,14H2,1H3.
What are the key properties of 4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile?
4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile has a molecular weight of 231.25 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile is sourced from PubChem (CID 116940059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).