(E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile

C7H6N2O — CID 130586140

IUPAC(E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)on1
InChIInChI=1S/C7H6N2O/c1-6-5-7(10-9-6)3-2-4-8/h2-3,5H,1H3/b3-2+
InChIKeyJMAUOZMPMNSELN-NSCUHMNNSA-N
MW134.14 g/mol
LogP1.52
Rot. Bonds1

About (E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile

(E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile (PubChem CID 130586140) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is (E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile
PubChem CID130586140
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name(E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)on1
InChIInChI=1S/C7H6N2O/c1-6-5-7(10-9-6)3-2-4-8/h2-3,5H,1H3/b3-2+
InChIKeyJMAUOZMPMNSELN-NSCUHMNNSA-N
XLogP1.52
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 51.52
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 (E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile (CID 130586140) is (E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile is Cc1cc(/C=C/C#N)on1.
What is the InChIKey of (E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile?
The InChIKey is JMAUOZMPMNSELN-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H6N2O/c1-6-5-7(10-9-6)3-2-4-8/h2-3,5H,1H3/b3-2+.
What are the key properties of (E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile?
(E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile has a molecular weight of 134.14 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 130586140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).