2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride

C9H10Cl2N2O — CID 174788493

IUPAC2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride
SMILESCc1nc2c(C=O)cccc2[nH]1.Cl.Cl
InChIInChI=1S/C9H8N2O.2ClH/c1-6-10-8-4-2-3-7(5-12)9(8)11-6;;/h2-5H,1H3,(H,10,11);2*1H
InChIKeyCKXISSGQXOWUTL-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.53
Rot. Bonds1

About 2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride

2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride (PubChem CID 174788493) has the molecular formula C9H10Cl2N2O and a molecular weight of 233.10 g/mol. Its IUPAC name is 2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride.

Molecular Properties

Compound Name2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride
PubChem CID174788493
Molecular FormulaC9H10Cl2N2O
Molecular Weight233.10 g/mol
Exact Mass232.02
IUPAC Name2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride
SMILESCc1nc2c(C=O)cccc2[nH]1.Cl.Cl
InChIInChI=1S/C9H8N2O.2ClH/c1-6-10-8-4-2-3-7(5-12)9(8)11-6;;/h2-5H,1H3,(H,10,11);2*1H
InChIKeyCKXISSGQXOWUTL-UHFFFAOYSA-N
XLogP2.53
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride?
The IUPAC name of 2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride (CID 174788493) is 2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride.
What is the SMILES notation for 2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride?
The canonical SMILES for 2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride is Cc1nc2c(C=O)cccc2[nH]1.Cl.Cl.
What is the InChIKey of 2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride?
The InChIKey is CKXISSGQXOWUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.2ClH/c1-6-10-8-4-2-3-7(5-12)9(8)11-6;;/h2-5H,1H3,(H,10,11);2*1H.
What are the key properties of 2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride?
2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride has a molecular weight of 233.10 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride is sourced from PubChem (CID 174788493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).