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

C12H13N3O2 — CID 116946233

IUPAC2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
SMILESCCC(C#N)C(N)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H13N3O2/c1-2-7(6-13)11(14)8-3-4-9-10(5-8)17-12(16)15-9/h3-5,7,11H,2,14H2,1H3,(H,15,16)
InChIKeyPHVGQESKWKSZAX-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.67
Rot. Bonds3

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

2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile (PubChem CID 116946233) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
PubChem CID116946233
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
SMILESCCC(C#N)C(N)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H13N3O2/c1-2-7(6-13)11(14)8-3-4-9-10(5-8)17-12(16)15-9/h3-5,7,11H,2,14H2,1H3,(H,15,16)
InChIKeyPHVGQESKWKSZAX-UHFFFAOYSA-N
XLogP1.67
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 171870459
3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
CID 116960715
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 116955187
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013
4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile
CID 116910115
ethyl 2-[2-amino-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetate
CID 61328772
6-[amino-(4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140010
6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
CID 116835871

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile?
The IUPAC name of 2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile (CID 116946233) is 2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile.
What is the SMILES notation for 2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile?
The canonical SMILES for 2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile is CCC(C#N)C(N)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile?
The InChIKey is PHVGQESKWKSZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-7(6-13)11(14)8-3-4-9-10(5-8)17-12(16)15-9/h3-5,7,11H,2,14H2,1H3,(H,15,16).
What are the key properties of 2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile?
2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile has a molecular weight of 231.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile is sourced from PubChem (CID 116946233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).