3-(1H-benzimidazol-4-yl)prop-2-enal

C10H8N2O — CID 169459192

IUPAC3-(1H-benzimidazol-4-yl)prop-2-enal
SMILESO=CC=Cc1cccc2[nH]cnc12
InChIInChI=1S/C10H8N2O/c13-6-2-4-8-3-1-5-9-10(8)12-7-11-9/h1-7H,(H,11,12)
InChIKeyZSQOQULYOPCFSL-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.77
Rot. Bonds2

About 3-(1H-benzimidazol-4-yl)prop-2-enal

3-(1H-benzimidazol-4-yl)prop-2-enal (PubChem CID 169459192) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 3-(1H-benzimidazol-4-yl)prop-2-enal.

Molecular Properties

Compound Name3-(1H-benzimidazol-4-yl)prop-2-enal
PubChem CID169459192
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name3-(1H-benzimidazol-4-yl)prop-2-enal
SMILESO=CC=Cc1cccc2[nH]cnc12
InChIInChI=1S/C10H8N2O/c13-6-2-4-8-3-1-5-9-10(8)12-7-11-9/h1-7H,(H,11,12)
InChIKeyZSQOQULYOPCFSL-UHFFFAOYSA-N
XLogP1.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1H-benzimidazol-4-yl)prop-2-enal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-4-yl)prop-2-enal?
The IUPAC name of 3-(1H-benzimidazol-4-yl)prop-2-enal (CID 169459192) is 3-(1H-benzimidazol-4-yl)prop-2-enal.
What is the SMILES notation for 3-(1H-benzimidazol-4-yl)prop-2-enal?
The canonical SMILES for 3-(1H-benzimidazol-4-yl)prop-2-enal is O=CC=Cc1cccc2[nH]cnc12.
What is the InChIKey of 3-(1H-benzimidazol-4-yl)prop-2-enal?
The InChIKey is ZSQOQULYOPCFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c13-6-2-4-8-3-1-5-9-10(8)12-7-11-9/h1-7H,(H,11,12).
What are the key properties of 3-(1H-benzimidazol-4-yl)prop-2-enal?
3-(1H-benzimidazol-4-yl)prop-2-enal has a molecular weight of 172.19 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-4-yl)prop-2-enal is sourced from PubChem (CID 169459192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).