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

C11H11N3O2 — CID 115130200

IUPAC2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile
SMILESCC(C#N)NCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H11N3O2/c1-7(5-12)13-6-8-2-3-9-10(4-8)16-11(15)14-9/h2-4,7,13H,6H2,1H3,(H,14,15)
InChIKeyPVVZSTYWUDNNMG-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.12
Rot. Bonds3

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

2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile (PubChem CID 115130200) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile
PubChem CID115130200
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile
SMILESCC(C#N)NCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H11N3O2/c1-7(5-12)13-6-8-2-3-9-10(4-8)16-11(15)14-9/h2-4,7,13H,6H2,1H3,(H,14,15)
InChIKeyPVVZSTYWUDNNMG-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169173
3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786464
methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate
CID 115174350
6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115212493
2-[[2-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)propyl]amino]propanenitrile
CID 115130684
6-[(cyclopropylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 82491853
6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
CID 82492156
N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786460
2-methyl-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110792023
2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115127990
2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile
CID 115131416
2-hydroxy-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 115140966

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile?
The IUPAC name of 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile (CID 115130200) is 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile.
What is the SMILES notation for 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile?
The canonical SMILES for 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile is CC(C#N)NCc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile?
The InChIKey is PVVZSTYWUDNNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7(5-12)13-6-8-2-3-9-10(4-8)16-11(15)14-9/h2-4,7,13H,6H2,1H3,(H,14,15).
What are the key properties of 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile?
2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile has a molecular weight of 217.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanenitrile is sourced from PubChem (CID 115130200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).