2-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridazin-3-ylacetonitrile

C13H8N4O2 — CID 116833207

IUPAC2-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridazin-3-ylacetonitrile
SMILESN#CC(c1ccc2[nH]c(=O)oc2c1)c1cccnn1
InChIInChI=1S/C13H8N4O2/c14-7-9(10-2-1-5-15-17-10)8-3-4-11-12(6-8)19-13(18)16-11/h1-6,9H,(H,16,18)
InChIKeyVRJFSHBCWNZXQY-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.57
Rot. Bonds2

About 2-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridazin-3-ylacetonitrile

2-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridazin-3-ylacetonitrile (PubChem CID 116833207) 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-6-yl)-2-pyridazin-3-ylacetonitrile.

Molecular Properties

Compound Name2-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridazin-3-ylacetonitrile
PubChem CID116833207
Molecular FormulaC13H8N4O2
Molecular Weight252.23 g/mol
Exact Mass252.06
IUPAC Name2-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridazin-3-ylacetonitrile
SMILESN#CC(c1ccc2[nH]c(=O)oc2c1)c1cccnn1
InChIInChI=1S/C13H8N4O2/c14-7-9(10-2-1-5-15-17-10)8-3-4-11-12(6-8)19-13(18)16-11/h1-6,9H,(H,16,18)
InChIKeyVRJFSHBCWNZXQY-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-5-yl)-2-pyrimidin-2-ylacetonitrile
CID 116833505
2-(3,4-dichlorophenyl)-2-pyridazin-3-ylacetonitrile
CID 12887947
2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 171870459
2-(4-fluoro-3-methylphenyl)-2-pyridazin-3-ylacetonitrile
CID 116833132
2-[amino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
CID 116946233
6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114996939
2-(1-methylbenzimidazol-5-yl)-2-pyridazin-3-ylacetonitrile
CID 116833204
3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
CID 116960715
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 116955187
2-(4-methoxy-3,5-dimethylphenyl)-2-pyridazin-3-ylacetonitrile
CID 116833228
6-(1-methylsulfanylethyl)-3H-1,3-benzoxazol-2-one
CID 126621176
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridazin-3-ylacetonitrile?
The IUPAC name of 2-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridazin-3-ylacetonitrile (CID 116833207) is 2-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridazin-3-ylacetonitrile.
What is the SMILES notation for 2-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridazin-3-ylacetonitrile?
The canonical SMILES for 2-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridazin-3-ylacetonitrile is N#CC(c1ccc2[nH]c(=O)oc2c1)c1cccnn1.
What is the InChIKey of 2-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridazin-3-ylacetonitrile?
The InChIKey is VRJFSHBCWNZXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2/c14-7-9(10-2-1-5-15-17-10)8-3-4-11-12(6-8)19-13(18)16-11/h1-6,9H,(H,16,18).
What are the key properties of 2-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridazin-3-ylacetonitrile?
2-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridazin-3-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-6-yl)-2-pyridazin-3-ylacetonitrile is sourced from PubChem (CID 116833207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).