(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile

C12H11N3O — CID 66489792

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile
SMILESCCO/C=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C12H11N3O/c1-2-16-8-9(7-13)12-14-10-5-3-4-6-11(10)15-12/h3-6,8H,2H2,1H3,(H,14,15)/b9-8+
InChIKeySFLLTPDABSFRHW-CMDGGOBGSA-N
MW213.24 g/mol
LogP2.46
Rot. Bonds3

About (E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile (PubChem CID 66489792) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile
PubChem CID66489792
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile
SMILESCCO/C=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C12H11N3O/c1-2-16-8-9(7-13)12-14-10-5-3-4-6-11(10)15-12/h3-6,8H,2H2,1H3,(H,14,15)/b9-8+
InChIKeySFLLTPDABSFRHW-CMDGGOBGSA-N
XLogP2.46
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

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2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
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(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
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4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
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(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile
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(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile
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(E)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
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2-(1H-benzimidazol-2-yl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 3136514
2-(1H-benzimidazol-2-yl)-3-[5-(diethylamino)furan-2-yl]prop-2-enenitrile
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(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile
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(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile (CID 66489792) is (E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile is CCO/C=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile?
The InChIKey is SFLLTPDABSFRHW-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H11N3O/c1-2-16-8-9(7-13)12-14-10-5-3-4-6-11(10)15-12/h3-6,8H,2H2,1H3,(H,14,15)/b9-8+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile has a molecular weight of 213.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile is sourced from PubChem (CID 66489792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).