5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde

C11H11ClN2O — CID 50877058

IUPAC5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde
SMILESCC(C)n1c(C=O)nc2cc(Cl)ccc21
InChIInChI=1S/C11H11ClN2O/c1-7(2)14-10-4-3-8(12)5-9(10)13-11(14)6-15/h3-7H,1-2H3
InChIKeyNHBHINGTRFBGRR-UHFFFAOYSA-N
MW222.68 g/mol
LogP3.08
Rot. Bonds2

About 5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde

5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde (PubChem CID 50877058) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde
PubChem CID50877058
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde
SMILESCC(C)n1c(C=O)nc2cc(Cl)ccc21
InChIInChI=1S/C11H11ClN2O/c1-7(2)14-10-4-3-8(12)5-9(10)13-11(14)6-15/h3-7H,1-2H3
InChIKeyNHBHINGTRFBGRR-UHFFFAOYSA-N
XLogP3.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde?
The IUPAC name of 5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde (CID 50877058) is 5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde.
What is the SMILES notation for 5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde?
The canonical SMILES for 5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde is CC(C)n1c(C=O)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde?
The InChIKey is NHBHINGTRFBGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-7(2)14-10-4-3-8(12)5-9(10)13-11(14)6-15/h3-7H,1-2H3.
What are the key properties of 5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde?
5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde has a molecular weight of 222.68 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-propan-2-ylbenzimidazole-2-carbaldehyde is sourced from PubChem (CID 50877058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).