4-(benzimidazol-1-yl)but-2-enoic acid

C11H10N2O2 — CID 76941121

IUPAC4-(benzimidazol-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCn1cnc2ccccc21
InChIInChI=1S/C11H10N2O2/c14-11(15)6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-6,8H,7H2,(H,14,15)
InChIKeyDRJJYPHKEYUGSO-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.68
Rot. Bonds3

About 4-(benzimidazol-1-yl)but-2-enoic acid

4-(benzimidazol-1-yl)but-2-enoic acid (PubChem CID 76941121) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)but-2-enoic acid
PubChem CID76941121
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name4-(benzimidazol-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCn1cnc2ccccc21
InChIInChI=1S/C11H10N2O2/c14-11(15)6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-6,8H,7H2,(H,14,15)
InChIKeyDRJJYPHKEYUGSO-UHFFFAOYSA-N
XLogP1.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(benzimidazol-1-yl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-[3-(benzimidazol-1-yl)propylamino]-4-oxobut-2-enoic acid
CID 60940726
3-[3-(benzimidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 76908174
(2R)-3-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 806595
methyl 4-(benzimidazol-1-yl)-2-ethylbut-2-enoate
CID 77101605
2-[(E)-6-(benzimidazol-1-yl)hex-4-enyl]isoindole-1,3-dione
CID 102362352
1-(2-phenylethyl)benzimidazole;hydrochloride
CID 54604941
1-(phenylsulfanylmethyl)benzimidazole
CID 1042754
1-[(E)-pent-3-enyl]benzimidazole
CID 135077117
3-(benzimidazol-1-yl)-2-methylpropanamide
CID 112688309
(2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
CID 15704236
4-(benzimidazol-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 172582070
5-(benzimidazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 63378048

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)but-2-enoic acid?
The IUPAC name of 4-(benzimidazol-1-yl)but-2-enoic acid (CID 76941121) is 4-(benzimidazol-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(benzimidazol-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(benzimidazol-1-yl)but-2-enoic acid is O=C(O)C=CCn1cnc2ccccc21.
What is the InChIKey of 4-(benzimidazol-1-yl)but-2-enoic acid?
The InChIKey is DRJJYPHKEYUGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c14-11(15)6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-6,8H,7H2,(H,14,15).
What are the key properties of 4-(benzimidazol-1-yl)but-2-enoic acid?
4-(benzimidazol-1-yl)but-2-enoic acid has a molecular weight of 202.21 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)but-2-enoic acid is sourced from PubChem (CID 76941121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).