2-(1H-indol-2-yl)but-3-enenitrile

C12H10N2 — CID 69178229

IUPAC2-(1H-indol-2-yl)but-3-enenitrile
SMILESC=CC(C#N)c1cc2ccccc2[nH]1
InChIInChI=1S/C12H10N2/c1-2-9(8-13)12-7-10-5-3-4-6-11(10)14-12/h2-7,9,14H,1H2
InChIKeyRMJCMGAFJVZIFS-UHFFFAOYSA-N
MW182.23 g/mol
LogP2.96
Rot. Bonds2

About 2-(1H-indol-2-yl)but-3-enenitrile

2-(1H-indol-2-yl)but-3-enenitrile (PubChem CID 69178229) has the molecular formula C12H10N2 and a molecular weight of 182.23 g/mol. Its IUPAC name is 2-(1H-indol-2-yl)but-3-enenitrile.

Molecular Properties

Compound Name2-(1H-indol-2-yl)but-3-enenitrile
PubChem CID69178229
Molecular FormulaC12H10N2
Molecular Weight182.23 g/mol
Exact Mass182.08
IUPAC Name2-(1H-indol-2-yl)but-3-enenitrile
SMILESC=CC(C#N)c1cc2ccccc2[nH]1
InChIInChI=1S/C12H10N2/c1-2-9(8-13)12-7-10-5-3-4-6-11(10)14-12/h2-7,9,14H,1H2
InChIKeyRMJCMGAFJVZIFS-UHFFFAOYSA-N
XLogP2.96
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(1H-indol-2-yl)but-3-enenitrile?
The IUPAC name of 2-(1H-indol-2-yl)but-3-enenitrile (CID 69178229) is 2-(1H-indol-2-yl)but-3-enenitrile.
What is the SMILES notation for 2-(1H-indol-2-yl)but-3-enenitrile?
The canonical SMILES for 2-(1H-indol-2-yl)but-3-enenitrile is C=CC(C#N)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-indol-2-yl)but-3-enenitrile?
The InChIKey is RMJCMGAFJVZIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2/c1-2-9(8-13)12-7-10-5-3-4-6-11(10)14-12/h2-7,9,14H,1H2.
What are the key properties of 2-(1H-indol-2-yl)but-3-enenitrile?
2-(1H-indol-2-yl)but-3-enenitrile has a molecular weight of 182.23 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-2-yl)but-3-enenitrile is sourced from PubChem (CID 69178229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).