(E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile

C14H15N3O — CID 122526131

IUPAC(E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccncn1)C(=O)C1CCCCC1
InChIInChI=1S/C14H15N3O/c15-9-12(8-13-6-7-16-10-17-13)14(18)11-4-2-1-3-5-11/h6-8,10-11H,1-5H2/b12-8+
InChIKeyRIVQQHHZLWVJIS-XYOKQWHBSA-N
MW241.29 g/mol
LogP2.53
Rot. Bonds3

About (E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile

(E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile (PubChem CID 122526131) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is (E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile
PubChem CID122526131
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name(E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccncn1)C(=O)C1CCCCC1
InChIInChI=1S/C14H15N3O/c15-9-12(8-13-6-7-16-10-17-13)14(18)11-4-2-1-3-5-11/h6-8,10-11H,1-5H2/b12-8+
InChIKeyRIVQQHHZLWVJIS-XYOKQWHBSA-N
XLogP2.53
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.53
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-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile (CID 122526131) is (E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile is N#C/C(=C\c1ccncn1)C(=O)C1CCCCC1.
What is the InChIKey of (E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile?
The InChIKey is RIVQQHHZLWVJIS-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H15N3O/c15-9-12(8-13-6-7-16-10-17-13)14(18)11-4-2-1-3-5-11/h6-8,10-11H,1-5H2/b12-8+.
What are the key properties of (E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile?
(E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile has a molecular weight of 241.29 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile is sourced from PubChem (CID 122526131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).