3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile

C12H12N2 — CID 67584337

IUPAC3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile
SMILESC=CCCc1cccnc1C=CC#N
InChIInChI=1S/C12H12N2/c1-2-3-6-11-7-5-10-14-12(11)8-4-9-13/h2,4-5,7-8,10H,1,3,6H2
InChIKeyPVLGPVGUFKRRJP-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.74
Rot. Bonds4

About 3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile

3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile (PubChem CID 67584337) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile
PubChem CID67584337
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile
SMILESC=CCCc1cccnc1C=CC#N
InChIInChI=1S/C12H12N2/c1-2-3-6-11-7-5-10-14-12(11)8-4-9-13/h2,4-5,7-8,10H,1,3,6H2
InChIKeyPVLGPVGUFKRRJP-UHFFFAOYSA-N
XLogP2.74
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile?
The IUPAC name of 3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile (CID 67584337) is 3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile is C=CCCc1cccnc1C=CC#N.
What is the InChIKey of 3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile?
The InChIKey is PVLGPVGUFKRRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-2-3-6-11-7-5-10-14-12(11)8-4-9-13/h2,4-5,7-8,10H,1,3,6H2.
What are the key properties of 3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile?
3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile has a molecular weight of 184.24 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-enyl-2-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 67584337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).