3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride

C14H11ClN2O — CID 10491473

IUPAC3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride
SMILESO=Cc1cccc(-[n+]2c[nH]c3ccccc32)c1.[Cl-]
InChIInChI=1S/C14H10N2O.ClH/c17-9-11-4-3-5-12(8-11)16-10-15-13-6-1-2-7-14(13)16;/h1-10H;1H
InChIKeyKLNFSTVRTACWTK-UHFFFAOYSA-N
MW258.71 g/mol
LogP-0.74
Rot. Bonds2

About 3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride

3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride (PubChem CID 10491473) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride.

Molecular Properties

Compound Name3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride
PubChem CID10491473
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride
SMILESO=Cc1cccc(-[n+]2c[nH]c3ccccc32)c1.[Cl-]
InChIInChI=1S/C14H10N2O.ClH/c17-9-11-4-3-5-12(8-11)16-10-15-13-6-1-2-7-14(13)16;/h1-10H;1H
InChIKeyKLNFSTVRTACWTK-UHFFFAOYSA-N
XLogP-0.74
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium
CID 159972272
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-[2-(3-formylphenyl)-1H-indol-3-yl]benzaldehyde
CID 102572070
benzene-1,3-dicarbaldehyde;tetrakis(1H-pyrrole)
CID 174923777
2-(1H-indol-2-yl)pyridine-4-carbaldehyde
CID 175866369
benzene-1,3-dicarbaldehyde;carbon monoxide;chromium
CID 11161539
CID 134861589
CID 134861589
2-(3H-benzimidazol-1-ium-1-ylmethyl)propanedioic acid chloride
CID 87813698
benzaldehyde;hydrate
CID 86741597
3H-benzimidazol-1-ium-1-ylmethanol
CID 23187969
3-bromobenzaldehyde;hydrobromide
CID 87841856
3-(3H-benzimidazol-1-ium-1-yl)propanoic acid chloride
CID 44660727

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride?
The IUPAC name of 3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride (CID 10491473) is 3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride.
What is the SMILES notation for 3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride?
The canonical SMILES for 3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride is O=Cc1cccc(-[n+]2c[nH]c3ccccc32)c1.[Cl-].
What is the InChIKey of 3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride?
The InChIKey is KLNFSTVRTACWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O.ClH/c17-9-11-4-3-5-12(8-11)16-10-15-13-6-1-2-7-14(13)16;/h1-10H;1H.
What are the key properties of 3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride?
3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride has a molecular weight of 258.71 g/mol, XLogP of -0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride is sourced from PubChem (CID 10491473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).