2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile

C18H11N5 — CID 4897168

IUPAC2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccc2nccnc2c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H11N5/c19-11-13(18-22-15-3-1-2-4-16(15)23-18)9-12-5-6-14-17(10-12)21-8-7-20-14/h1-10H,(H,22,23)
InChIKeyJSAGZAMKRUEOGY-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.57
Rot. Bonds2

About 2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile (PubChem CID 4897168) has the molecular formula C18H11N5 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile
PubChem CID4897168
Molecular FormulaC18H11N5
Molecular Weight297.32 g/mol
Exact Mass297.10
IUPAC Name2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccc2nccnc2c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H11N5/c19-11-13(18-22-15-3-1-2-4-16(15)23-18)9-12-5-6-14-17(10-12)21-8-7-20-14/h1-10H,(H,22,23)
InChIKeyJSAGZAMKRUEOGY-UHFFFAOYSA-N
XLogP3.57
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.57
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

4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
2-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 2858074
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 5290548
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile
CID 25111454
2-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 3149509
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile
CID 124650780
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile (CID 4897168) is 2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile is N#CC(=Cc1ccc2nccnc2c1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile?
The InChIKey is JSAGZAMKRUEOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5/c19-11-13(18-22-15-3-1-2-4-16(15)23-18)9-12-5-6-14-17(10-12)21-8-7-20-14/h1-10H,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile has a molecular weight of 297.32 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile is sourced from PubChem (CID 4897168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).