3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile

C11H11N3O2 — CID 116955187

IUPAC3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
SMILESCNC(CC#N)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H11N3O2/c1-13-8(4-5-12)7-2-3-9-10(6-7)16-11(15)14-9/h2-3,6,8,13H,4H2,1H3,(H,14,15)
InChIKeyOYGQFLLDIGVGFR-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.30
Rot. Bonds3

About 3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile

3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile (PubChem CID 116955187) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile.

Molecular Properties

Compound Name3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
PubChem CID116955187
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
SMILESCNC(CC#N)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H11N3O2/c1-13-8(4-5-12)7-2-3-9-10(6-7)16-11(15)14-9/h2-3,6,8,13H,4H2,1H3,(H,14,15)
InChIKeyOYGQFLLDIGVGFR-UHFFFAOYSA-N
XLogP1.30
TPSA81.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665
6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one
CID 116830424
3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
CID 116960715
4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile
CID 116910115
6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116949062
6-[furan-2-yl(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486043
2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
CID 116946233
6-[1-(ethylamino)-3,4,4-trimethylpentyl]-3H-1,3-benzoxazol-2-one
CID 63832546
2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 171870459
6-[(3,5-difluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486093
5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116952874
2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile
CID 116853847

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile?
The IUPAC name of 3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile (CID 116955187) is 3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile.
What is the SMILES notation for 3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile?
The canonical SMILES for 3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile is CNC(CC#N)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile?
The InChIKey is OYGQFLLDIGVGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-13-8(4-5-12)7-2-3-9-10(6-7)16-11(15)14-9/h2-3,6,8,13H,4H2,1H3,(H,14,15).
What are the key properties of 3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile?
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile has a molecular weight of 217.23 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile is sourced from PubChem (CID 116955187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).