(E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-one

C16H12N2O — CID 6445070

IUPAC(E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H12N2O/c19-15(11-10-12-6-2-1-3-7-12)16-17-13-8-4-5-9-14(13)18-16/h1-11H,(H,17,18)/b11-10+
InChIKeyHRDWTSALKOENCD-ZHACJKMWSA-N
MW248.29 g/mol
LogP3.46
Rot. Bonds3

About (E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-one

(E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-one (PubChem CID 6445070) has the molecular formula C16H12N2O and a molecular weight of 248.29 g/mol. Its IUPAC name is (E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-one
PubChem CID6445070
Molecular FormulaC16H12N2O
Molecular Weight248.29 g/mol
Exact Mass248.09
IUPAC Name(E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H12N2O/c19-15(11-10-12-6-2-1-3-7-12)16-17-13-8-4-5-9-14(13)18-16/h1-11H,(H,17,18)/b11-10+
InChIKeyHRDWTSALKOENCD-ZHACJKMWSA-N
XLogP3.46
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-one (CID 6445070) is (E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-one?
The InChIKey is HRDWTSALKOENCD-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H12N2O/c19-15(11-10-12-6-2-1-3-7-12)16-17-13-8-4-5-9-14(13)18-16/h1-11H,(H,17,18)/b11-10+.
What are the key properties of (E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-one?
(E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-one has a molecular weight of 248.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1H-benzimidazol-2-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 6445070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).