2-(2-prop-2-enylpyrrol-2-yl)acetonitrile

C9H10N2 — CID 70598598

IUPAC2-(2-prop-2-enylpyrrol-2-yl)acetonitrile
SMILESC=CCC1(CC#N)C=CC=N1
InChIInChI=1S/C9H10N2/c1-2-4-9(6-7-10)5-3-8-11-9/h2-3,5,8H,1,4,6H2
InChIKeyDKXVJJWPYUYQNJ-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.86
Rot. Bonds3

About 2-(2-prop-2-enylpyrrol-2-yl)acetonitrile

2-(2-prop-2-enylpyrrol-2-yl)acetonitrile (PubChem CID 70598598) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 2-(2-prop-2-enylpyrrol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-prop-2-enylpyrrol-2-yl)acetonitrile
PubChem CID70598598
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name2-(2-prop-2-enylpyrrol-2-yl)acetonitrile
SMILESC=CCC1(CC#N)C=CC=N1
InChIInChI=1S/C9H10N2/c1-2-4-9(6-7-10)5-3-8-11-9/h2-3,5,8H,1,4,6H2
InChIKeyDKXVJJWPYUYQNJ-UHFFFAOYSA-N
XLogP1.86
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enylpyrrol-2-yl)acetonitrile?
The IUPAC name of 2-(2-prop-2-enylpyrrol-2-yl)acetonitrile (CID 70598598) is 2-(2-prop-2-enylpyrrol-2-yl)acetonitrile.
What is the SMILES notation for 2-(2-prop-2-enylpyrrol-2-yl)acetonitrile?
The canonical SMILES for 2-(2-prop-2-enylpyrrol-2-yl)acetonitrile is C=CCC1(CC#N)C=CC=N1.
What is the InChIKey of 2-(2-prop-2-enylpyrrol-2-yl)acetonitrile?
The InChIKey is DKXVJJWPYUYQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-2-4-9(6-7-10)5-3-8-11-9/h2-3,5,8H,1,4,6H2.
What are the key properties of 2-(2-prop-2-enylpyrrol-2-yl)acetonitrile?
2-(2-prop-2-enylpyrrol-2-yl)acetonitrile has a molecular weight of 146.19 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enylpyrrol-2-yl)acetonitrile is sourced from PubChem (CID 70598598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).