2-(benzimidazol-2-ylidene)propanedial

C10H6N2O2 — CID 88547558

IUPAC2-(benzimidazol-2-ylidene)propanedial
SMILESO=CC(C=O)=C1N=c2ccccc2=N1
InChIInChI=1S/C10H6N2O2/c13-5-7(6-14)10-11-8-3-1-2-4-9(8)12-10/h1-6H
InChIKeyQWXMKRSVWLTGNK-UHFFFAOYSA-N
MW186.17 g/mol
LogP-0.45
Rot. Bonds2

About 2-(benzimidazol-2-ylidene)propanedial

2-(benzimidazol-2-ylidene)propanedial (PubChem CID 88547558) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is 2-(benzimidazol-2-ylidene)propanedial.

Molecular Properties

Compound Name2-(benzimidazol-2-ylidene)propanedial
PubChem CID88547558
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Name2-(benzimidazol-2-ylidene)propanedial
SMILESO=CC(C=O)=C1N=c2ccccc2=N1
InChIInChI=1S/C10H6N2O2/c13-5-7(6-14)10-11-8-3-1-2-4-9(8)12-10/h1-6H
InChIKeyQWXMKRSVWLTGNK-UHFFFAOYSA-N
XLogP-0.45
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-2-ylidene)propanedial?
The IUPAC name of 2-(benzimidazol-2-ylidene)propanedial (CID 88547558) is 2-(benzimidazol-2-ylidene)propanedial.
What is the SMILES notation for 2-(benzimidazol-2-ylidene)propanedial?
The canonical SMILES for 2-(benzimidazol-2-ylidene)propanedial is O=CC(C=O)=C1N=c2ccccc2=N1.
What is the InChIKey of 2-(benzimidazol-2-ylidene)propanedial?
The InChIKey is QWXMKRSVWLTGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O2/c13-5-7(6-14)10-11-8-3-1-2-4-9(8)12-10/h1-6H.
What are the key properties of 2-(benzimidazol-2-ylidene)propanedial?
2-(benzimidazol-2-ylidene)propanedial has a molecular weight of 186.17 g/mol, XLogP of -0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-2-ylidene)propanedial is sourced from PubChem (CID 88547558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).