3-(1,2-oxazol-4-yl)prop-2-enenitrile

C6H4N2O — CID 169482991

IUPAC3-(1,2-oxazol-4-yl)prop-2-enenitrile
SMILESN#CC=Cc1cnoc1
InChIInChI=1S/C6H4N2O/c7-3-1-2-6-4-8-9-5-6/h1-2,4-5H
InChIKeyBZXNAWSUISTWRP-UHFFFAOYSA-N
MW120.11 g/mol
LogP1.21
Rot. Bonds1

About 3-(1,2-oxazol-4-yl)prop-2-enenitrile

3-(1,2-oxazol-4-yl)prop-2-enenitrile (PubChem CID 169482991) has the molecular formula C6H4N2O and a molecular weight of 120.11 g/mol. Its IUPAC name is 3-(1,2-oxazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1,2-oxazol-4-yl)prop-2-enenitrile
PubChem CID169482991
Molecular FormulaC6H4N2O
Molecular Weight120.11 g/mol
Exact Mass120.03
IUPAC Name3-(1,2-oxazol-4-yl)prop-2-enenitrile
SMILESN#CC=Cc1cnoc1
InChIInChI=1S/C6H4N2O/c7-3-1-2-6-4-8-9-5-6/h1-2,4-5H
InChIKeyBZXNAWSUISTWRP-UHFFFAOYSA-N
XLogP1.21
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.11
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-oxazol-4-yl)prop-2-enenitrile?
The IUPAC name of 3-(1,2-oxazol-4-yl)prop-2-enenitrile (CID 169482991) is 3-(1,2-oxazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(1,2-oxazol-4-yl)prop-2-enenitrile?
The canonical SMILES for 3-(1,2-oxazol-4-yl)prop-2-enenitrile is N#CC=Cc1cnoc1.
What is the InChIKey of 3-(1,2-oxazol-4-yl)prop-2-enenitrile?
The InChIKey is BZXNAWSUISTWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O/c7-3-1-2-6-4-8-9-5-6/h1-2,4-5H.
What are the key properties of 3-(1,2-oxazol-4-yl)prop-2-enenitrile?
3-(1,2-oxazol-4-yl)prop-2-enenitrile has a molecular weight of 120.11 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-oxazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 169482991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).