4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid

C18H13N3O2 — CID 154747114

IUPAC4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid
SMILESN#CCn1c(C=Cc2ccc(C(=O)O)cc2)nc2ccccc21
InChIInChI=1S/C18H13N3O2/c19-11-12-21-16-4-2-1-3-15(16)20-17(21)10-7-13-5-8-14(9-6-13)18(22)23/h1-10H,12H2,(H,22,23)
InChIKeyDKPXBLXSZBALGX-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.43
Rot. Bonds4

About 4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid

4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid (PubChem CID 154747114) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid
PubChem CID154747114
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid
SMILESN#CCn1c(C=Cc2ccc(C(=O)O)cc2)nc2ccccc21
InChIInChI=1S/C18H13N3O2/c19-11-12-21-16-4-2-1-3-15(16)20-17(21)10-7-13-5-8-14(9-6-13)18(22)23/h1-10H,12H2,(H,22,23)
InChIKeyDKPXBLXSZBALGX-UHFFFAOYSA-N
XLogP3.43
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(E)-2-phenylethenyl]benzimidazol-1-yl]acetonitrile
CID 82144934
2-[2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazol-1-yl]acetonitrile
CID 82144945
2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]benzimidazol-1-yl]-1-phenylethanone
CID 16999755
1-ethyl-2-[(E)-2-(1-ethylbenzimidazol-2-yl)ethenyl]benzimidazole;dihydrate
CID 139069013
1-pentyl-2-(2-phenylethenyl)benzimidazole
CID 3761593
2-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone
CID 16999857
1-octadecyl-2-(2-phenylethenyl)benzimidazole
CID 4153645
N-cyclopropyl-2-[2-[(E)-2-phenylethenyl]benzimidazol-1-yl]acetamide
CID 17031733
1-butyl-2-(2-phenylethenyl)benzimidazole
CID 2896888
2-[2-(4-chlorophenyl)ethenyl]-1-[(4-chlorophenyl)methyl]benzimidazole
CID 3719210
2-[(E)-2-phenylethenyl]-1-propylbenzimidazole-5-carboxamide
CID 11833693
4-[2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 135419107

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid (CID 154747114) is 4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid is N#CCn1c(C=Cc2ccc(C(=O)O)cc2)nc2ccccc21.
What is the InChIKey of 4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid?
The InChIKey is DKPXBLXSZBALGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c19-11-12-21-16-4-2-1-3-15(16)20-17(21)10-7-13-5-8-14(9-6-13)18(22)23/h1-10H,12H2,(H,22,23).
What are the key properties of 4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid?
4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid has a molecular weight of 303.32 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(cyanomethyl)benzimidazol-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 154747114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).