2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile

C11H11N3O2 — CID 115129916

IUPAC2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile
SMILESCC(C#N)Nc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C11H11N3O2/c1-7(6-12)13-8-3-4-10-9(5-8)14(2)11(15)16-10/h3-5,7,13H,1-2H3
InChIKeyJSBPANXDHVEGTP-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.46
Rot. Bonds2

About 2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile

2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile (PubChem CID 115129916) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile.

Molecular Properties

Compound Name2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile
PubChem CID115129916
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile
SMILESCC(C#N)Nc1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C11H11N3O2/c1-7(6-12)13-8-3-4-10-9(5-8)14(2)11(15)16-10/h3-5,7,13H,1-2H3
InChIKeyJSBPANXDHVEGTP-UHFFFAOYSA-N
XLogP1.46
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile?
The IUPAC name of 2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile (CID 115129916) is 2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile.
What is the SMILES notation for 2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile?
The canonical SMILES for 2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile is CC(C#N)Nc1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile?
The InChIKey is JSBPANXDHVEGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7(6-12)13-8-3-4-10-9(5-8)14(2)11(15)16-10/h3-5,7,13H,1-2H3.
What are the key properties of 2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile?
2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile has a molecular weight of 217.23 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile is sourced from PubChem (CID 115129916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).