4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile

C13H15N3O2 — CID 116910115

IUPAC4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile
SMILESCN(C)C(CCC#N)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H15N3O2/c1-16(2)11(4-3-7-14)9-5-6-10-12(8-9)18-13(17)15-10/h5-6,8,11H,3-4H2,1-2H3,(H,15,17)
InChIKeyMNAFJEKXLPALPP-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.03
Rot. Bonds4

About 4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile

4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile (PubChem CID 116910115) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile.

Molecular Properties

Compound Name4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile
PubChem CID116910115
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile
SMILESCN(C)C(CCC#N)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H15N3O2/c1-16(2)11(4-3-7-14)9-5-6-10-12(8-9)18-13(17)15-10/h5-6,8,11H,3-4H2,1-2H3,(H,15,17)
InChIKeyMNAFJEKXLPALPP-UHFFFAOYSA-N
XLogP2.03
TPSA73.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one
CID 116905182
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 116955187
6-[dimethylamino(hydrazinyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116914938
5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one
CID 116910669
5-[1-(dimethylamino)-2-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 116857298
6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one
CID 116830424
2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
CID 116946233
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
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
2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile
CID 116853847
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile?
The IUPAC name of 4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile (CID 116910115) is 4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile.
What is the SMILES notation for 4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile?
The canonical SMILES for 4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile is CN(C)C(CCC#N)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile?
The InChIKey is MNAFJEKXLPALPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16(2)11(4-3-7-14)9-5-6-10-12(8-9)18-13(17)15-10/h5-6,8,11H,3-4H2,1-2H3,(H,15,17).
What are the key properties of 4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile?
4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile has a molecular weight of 245.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile is sourced from PubChem (CID 116910115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).