2-oxo-3H-1,3-benzoxazole-5-carbonitrile

C8H4N2O2 — CID 12969094

IUPAC2-oxo-3H-1,3-benzoxazole-5-carbonitrile
SMILESN#Cc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C8H4N2O2/c9-4-5-1-2-7-6(3-5)10-8(11)12-7/h1-3H,(H,10,11)
InChIKeyHGIWVOWYATXMHJ-UHFFFAOYSA-N
MW160.13 g/mol
LogP0.99
Rot. Bonds

About 2-oxo-3H-1,3-benzoxazole-5-carbonitrile

2-oxo-3H-1,3-benzoxazole-5-carbonitrile (PubChem CID 12969094) has the molecular formula C8H4N2O2 and a molecular weight of 160.13 g/mol. Its IUPAC name is 2-oxo-3H-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-oxo-3H-1,3-benzoxazole-5-carbonitrile
PubChem CID12969094
Molecular FormulaC8H4N2O2
Molecular Weight160.13 g/mol
Exact Mass160.03
IUPAC Name2-oxo-3H-1,3-benzoxazole-5-carbonitrile
SMILESN#Cc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C8H4N2O2/c9-4-5-1-2-7-6(3-5)10-8(11)12-7/h1-3H,(H,10,11)
InChIKeyHGIWVOWYATXMHJ-UHFFFAOYSA-N
XLogP0.99
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3H-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-oxo-3H-1,3-benzoxazole-5-carbonitrile (CID 12969094) is 2-oxo-3H-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-oxo-3H-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-oxo-3H-1,3-benzoxazole-5-carbonitrile is N#Cc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 2-oxo-3H-1,3-benzoxazole-5-carbonitrile?
The InChIKey is HGIWVOWYATXMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O2/c9-4-5-1-2-7-6(3-5)10-8(11)12-7/h1-3H,(H,10,11).
What are the key properties of 2-oxo-3H-1,3-benzoxazole-5-carbonitrile?
2-oxo-3H-1,3-benzoxazole-5-carbonitrile has a molecular weight of 160.13 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3H-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 12969094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).