(E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C17H13N3O — CID 135412021

IUPAC(E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2ccc(O)cc2)nc2ccccc21
InChIInChI=1S/C17H13N3O/c1-20-16-5-3-2-4-15(16)19-17(20)13(11-18)10-12-6-8-14(21)9-7-12/h2-10,21H,1H3/b13-10+
InChIKeyOFZGAZWNQGASGN-JLHYYAGUSA-N
MW275.31 g/mol
LogP3.34
Rot. Bonds2

About (E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

(E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 135412021) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is (E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID135412021
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name(E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2ccc(O)cc2)nc2ccccc21
InChIInChI=1S/C17H13N3O/c1-20-16-5-3-2-4-15(16)19-17(20)13(11-18)10-12-6-8-14(21)9-7-12/h2-10,21H,1H3/b13-10+
InChIKeyOFZGAZWNQGASGN-JLHYYAGUSA-N
XLogP3.34
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Desmethylastemizole
CID 155805
Etodesnitazene
CID 149797386
Metodesnitazene
CID 26412
2-(2'-Hydroxyphenyl)benzimidazole
CID 18075
1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
4-methyl-2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715143
1-(4-Hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 628693
4-(1H-1,3-benzodiazol-1-yl)phenol
CID 5328449
3-(1H-Benzoimidazol-2-yl)-phenol
CID 763204
4-(2-phenyl-1H-benzo[d]imidazol-1-yl)phenol
CID 44405888
(E)-3-(3,4-Dihydroxy-phenyl)-2-(6-methyl-1H-benzoimidazol-2-yl)-acrylonitrile
CID 135516114
2-[1-(2-hydroxybenzyl)-1H-benzimidazol-2-yl]phenol
CID 682797

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 135412021) is (E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(/C(C#N)=C/c2ccc(O)cc2)nc2ccccc21.
What is the InChIKey of (E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is OFZGAZWNQGASGN-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H13N3O/c1-20-16-5-3-2-4-15(16)19-17(20)13(11-18)10-12-6-8-14(21)9-7-12/h2-10,21H,1H3/b13-10+.
What are the key properties of (E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 275.31 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135412021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).