2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile

C13H8N4O2 — CID 116833505

IUPAC2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile
SMILESN#CC(c1ccc2oc(=O)[nH]c2c1)c1ncccn1
InChIInChI=1S/C13H8N4O2/c14-7-9(12-15-4-1-5-16-12)8-2-3-11-10(6-8)17-13(18)19-11/h1-6,9H,(H,17,18)
InChIKeyOSKXOPPXSAHBRV-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.57
Rot. Bonds2

About 2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile

2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile (PubChem CID 116833505) has the molecular formula C13H8N4O2 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile.

Molecular Properties

Compound Name2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile
PubChem CID116833505
Molecular FormulaC13H8N4O2
Molecular Weight252.23 g/mol
Exact Mass252.06
IUPAC Name2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile
SMILESN#CC(c1ccc2oc(=O)[nH]c2c1)c1ncccn1
InChIInChI=1S/C13H8N4O2/c14-7-9(12-15-4-1-5-16-12)8-2-3-11-10(6-8)17-13(18)19-11/h1-6,9H,(H,17,18)
InChIKeyOSKXOPPXSAHBRV-UHFFFAOYSA-N
XLogP1.57
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridazin-3-ylacetonitrile
CID 116833207
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138
5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116936812
2-(4-ethylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833422
5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one
CID 116834888
5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116961970
5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 116835342
3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile
CID 116931741
5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one
CID 116831038
2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 171870459
5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116933145
4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile
CID 43741551

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile?
The IUPAC name of 2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile (CID 116833505) is 2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile.
What is the SMILES notation for 2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile?
The canonical SMILES for 2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile is N#CC(c1ccc2oc(=O)[nH]c2c1)c1ncccn1.
What is the InChIKey of 2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile?
The InChIKey is OSKXOPPXSAHBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2/c14-7-9(12-15-4-1-5-16-12)8-2-3-11-10(6-8)17-13(18)19-11/h1-6,9H,(H,17,18).
What are the key properties of 2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile?
2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile has a molecular weight of 252.23 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile is sourced from PubChem (CID 116833505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).