1,3-oxazole-5-carbonitrile

C4H2N2O — CID 21390696

IUPAC1,3-oxazole-5-carbonitrile
SMILESN#Cc1cnco1
InChIInChI=1S/C4H2N2O/c5-1-4-2-6-3-7-4/h2-3H
InChIKeyBSNIXNVMYNRRMG-UHFFFAOYSA-N
MW94.07 g/mol
LogP0.55
Rot. Bonds

About 1,3-oxazole-5-carbonitrile

1,3-oxazole-5-carbonitrile (PubChem CID 21390696) has the molecular formula C4H2N2O and a molecular weight of 94.07 g/mol. Its IUPAC name is 1,3-oxazole-5-carbonitrile.

Molecular Properties

Compound Name1,3-oxazole-5-carbonitrile
PubChem CID21390696
Molecular FormulaC4H2N2O
Molecular Weight94.07 g/mol
Exact Mass94.02
IUPAC Name1,3-oxazole-5-carbonitrile
SMILESN#Cc1cnco1
InChIInChI=1S/C4H2N2O/c5-1-4-2-6-3-7-4/h2-3H
InChIKeyBSNIXNVMYNRRMG-UHFFFAOYSA-N
XLogP0.55
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.07
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxazole-5-carbonitrile?
The IUPAC name of 1,3-oxazole-5-carbonitrile (CID 21390696) is 1,3-oxazole-5-carbonitrile.
What is the SMILES notation for 1,3-oxazole-5-carbonitrile?
The canonical SMILES for 1,3-oxazole-5-carbonitrile is N#Cc1cnco1.
What is the InChIKey of 1,3-oxazole-5-carbonitrile?
The InChIKey is BSNIXNVMYNRRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2O/c5-1-4-2-6-3-7-4/h2-3H.
What are the key properties of 1,3-oxazole-5-carbonitrile?
1,3-oxazole-5-carbonitrile has a molecular weight of 94.07 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazole-5-carbonitrile is sourced from PubChem (CID 21390696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).