(E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile

C13H13N3O — CID 122525967

IUPAC(E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccnnc1)C(=O)C1CCCC1
InChIInChI=1S/C13H13N3O/c14-8-12(7-10-5-6-15-16-9-10)13(17)11-3-1-2-4-11/h5-7,9,11H,1-4H2/b12-7+
InChIKeyJGCZZBYDIWRBRU-KPKJPENVSA-N
MW227.27 g/mol
LogP2.14
Rot. Bonds3

About (E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile

(E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile (PubChem CID 122525967) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is (E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile
PubChem CID122525967
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name(E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccnnc1)C(=O)C1CCCC1
InChIInChI=1S/C13H13N3O/c14-8-12(7-10-5-6-15-16-9-10)13(17)11-3-1-2-4-11/h5-7,9,11H,1-4H2/b12-7+
InChIKeyJGCZZBYDIWRBRU-KPKJPENVSA-N
XLogP2.14
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile (CID 122525967) is (E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile is N#C/C(=C\c1ccnnc1)C(=O)C1CCCC1.
What is the InChIKey of (E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile?
The InChIKey is JGCZZBYDIWRBRU-KPKJPENVSA-N. The full InChI is InChI=1S/C13H13N3O/c14-8-12(7-10-5-6-15-16-9-10)13(17)11-3-1-2-4-11/h5-7,9,11H,1-4H2/b12-7+.
What are the key properties of (E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile?
(E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile has a molecular weight of 227.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(cyclopentanecarbonyl)-3-pyridazin-4-ylprop-2-enenitrile is sourced from PubChem (CID 122525967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).