(E)-3-(1-methylimidazol-4-yl)prop-2-enenitrile

C7H7N3 — CID 5468971

IUPAC(E)-3-(1-methylimidazol-4-yl)prop-2-enenitrile
SMILESCn1cnc(/C=C/C#N)c1
InChIInChI=1S/C7H7N3/c1-10-5-7(9-6-10)3-2-4-8/h2-3,5-6H,1H3/b3-2+
InChIKeyPMHIMCKAMYEWRD-NSCUHMNNSA-N
MW133.15 g/mol
LogP0.96
Rot. Bonds1

About (E)-3-(1-methylimidazol-4-yl)prop-2-enenitrile

(E)-3-(1-methylimidazol-4-yl)prop-2-enenitrile (PubChem CID 5468971) has the molecular formula C7H7N3 and a molecular weight of 133.15 g/mol. Its IUPAC name is (E)-3-(1-methylimidazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-methylimidazol-4-yl)prop-2-enenitrile
PubChem CID5468971
Molecular FormulaC7H7N3
Molecular Weight133.15 g/mol
Exact Mass133.06
IUPAC Name(E)-3-(1-methylimidazol-4-yl)prop-2-enenitrile
SMILESCn1cnc(/C=C/C#N)c1
InChIInChI=1S/C7H7N3/c1-10-5-7(9-6-10)3-2-4-8/h2-3,5-6H,1H3/b3-2+
InChIKeyPMHIMCKAMYEWRD-NSCUHMNNSA-N
XLogP0.96
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 50.96
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-(1-methylimidazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1-methylimidazol-4-yl)prop-2-enenitrile (CID 5468971) is (E)-3-(1-methylimidazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-methylimidazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1-methylimidazol-4-yl)prop-2-enenitrile is Cn1cnc(/C=C/C#N)c1.
What is the InChIKey of (E)-3-(1-methylimidazol-4-yl)prop-2-enenitrile?
The InChIKey is PMHIMCKAMYEWRD-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H7N3/c1-10-5-7(9-6-10)3-2-4-8/h2-3,5-6H,1H3/b3-2+.
What are the key properties of (E)-3-(1-methylimidazol-4-yl)prop-2-enenitrile?
(E)-3-(1-methylimidazol-4-yl)prop-2-enenitrile has a molecular weight of 133.15 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylimidazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 5468971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).