(E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C17H13N3O2 — CID 135516114

IUPAC(E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3ccc(O)c(O)c3)[nH]c2c1
InChIInChI=1S/C17H13N3O2/c1-10-2-4-13-14(6-10)20-17(19-13)12(9-18)7-11-3-5-15(21)16(22)8-11/h2-8,21-22H,1H3,(H,19,20)/b12-7+
InChIKeyBXDFTYGBSOXXIK-KPKJPENVSA-N
MW291.31 g/mol
LogP3.35
Rot. Bonds2

About (E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 135516114) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID135516114
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3ccc(O)c(O)c3)[nH]c2c1
InChIInChI=1S/C17H13N3O2/c1-10-2-4-13-14(6-10)20-17(19-13)12(9-18)7-11-3-5-15(21)16(22)8-11/h2-8,21-22H,1H3,(H,19,20)/b12-7+
InChIKeyBXDFTYGBSOXXIK-KPKJPENVSA-N
XLogP3.35
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 135516114) is (E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C/c3ccc(O)c(O)c3)[nH]c2c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is BXDFTYGBSOXXIK-KPKJPENVSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-10-2-4-13-14(6-10)20-17(19-13)12(9-18)7-11-3-5-15(21)16(22)8-11/h2-8,21-22H,1H3,(H,19,20)/b12-7+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 291.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135516114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).