3-(1H-benzimidazol-2-yl)prop-2-enoic acid

C10H8N2O2 — CID 4702151

IUPAC3-(1H-benzimidazol-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1nc2ccccc2[nH]1
InChIInChI=1S/C10H8N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-6H,(H,11,12)(H,13,14)
InChIKeyFEGNPBYZFFAMCR-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.66
Rot. Bonds2

About 3-(1H-benzimidazol-2-yl)prop-2-enoic acid

3-(1H-benzimidazol-2-yl)prop-2-enoic acid (PubChem CID 4702151) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)prop-2-enoic acid
PubChem CID4702151
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name3-(1H-benzimidazol-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1nc2ccccc2[nH]1
InChIInChI=1S/C10H8N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-6H,(H,11,12)(H,13,14)
InChIKeyFEGNPBYZFFAMCR-UHFFFAOYSA-N
XLogP1.66
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoic acid
CID 2554781
[(E)-2-(1H-benzimidazol-2-yl)ethenyl]phosphonic acid
CID 23453413
2-[(Z)-prop-1-enyl]-1H-benzimidazole
CID 6166899
[(E)-2-(1H-benzimidazol-2-yl)ethenyl]phosphane
CID 20732162
N-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-2-hydroxybenzamide
CID 751752
2-[2-(1H-benzimidazol-2-yl)ethenyl]phenol
CID 137201342
(E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 6032890
(4Z)-5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 135751947
5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 5154188
3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 3259138
1H-benzimidazole-2-carbaldehyde;ethane;molecular hydrogen
CID 143522303
2-[(E)-2-(4-methylphenyl)ethenyl]-1H-benzimidazole
CID 6048083

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(1H-benzimidazol-2-yl)prop-2-enoic acid (CID 4702151) is 3-(1H-benzimidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)prop-2-enoic acid is O=C(O)C=Cc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)prop-2-enoic acid?
The InChIKey is FEGNPBYZFFAMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-6H,(H,11,12)(H,13,14).
What are the key properties of 3-(1H-benzimidazol-2-yl)prop-2-enoic acid?
3-(1H-benzimidazol-2-yl)prop-2-enoic acid has a molecular weight of 188.19 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 4702151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).