(E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one

C15H11N3O — CID 6028063

IUPAC(E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccncc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H11N3O/c19-14(6-5-11-7-9-16-10-8-11)15-17-12-3-1-2-4-13(12)18-15/h1-10H,(H,17,18)/b6-5+
InChIKeyBZHNPHUIIZKXBV-AATRIKPKSA-N
MW249.27 g/mol
LogP2.85
Rot. Bonds3

About (E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one

(E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one (PubChem CID 6028063) has the molecular formula C15H11N3O and a molecular weight of 249.27 g/mol. Its IUPAC name is (E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one
PubChem CID6028063
Molecular FormulaC15H11N3O
Molecular Weight249.27 g/mol
Exact Mass249.09
IUPAC Name(E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccncc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H11N3O/c19-14(6-5-11-7-9-16-10-8-11)15-17-12-3-1-2-4-13(12)18-15/h1-10H,(H,17,18)/b6-5+
InChIKeyBZHNPHUIIZKXBV-AATRIKPKSA-N
XLogP2.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one (CID 6028063) is (E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one is O=C(/C=C/c1ccncc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one?
The InChIKey is BZHNPHUIIZKXBV-AATRIKPKSA-N. The full InChI is InChI=1S/C15H11N3O/c19-14(6-5-11-7-9-16-10-8-11)15-17-12-3-1-2-4-13(12)18-15/h1-10H,(H,17,18)/b6-5+.
What are the key properties of (E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one?
(E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one has a molecular weight of 249.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1H-benzimidazol-2-yl)-3-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 6028063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).