2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole

C12H15ClN2 — CID 115552648

IUPAC2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
SMILESCc1cccc2nc(CCl)n(C(C)C)c12
InChIInChI=1S/C12H15ClN2/c1-8(2)15-11(7-13)14-10-6-4-5-9(3)12(10)15/h4-6,8H,7H2,1-3H3
InChIKeyMSYKOGSMUAMIBD-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.66
Rot. Bonds2

About 2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole

2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole (PubChem CID 115552648) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
PubChem CID115552648
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
SMILESCc1cccc2nc(CCl)n(C(C)C)c12
InChIInChI=1S/C12H15ClN2/c1-8(2)15-11(7-13)14-10-6-4-5-9(3)12(10)15/h4-6,8H,7H2,1-3H3
InChIKeyMSYKOGSMUAMIBD-UHFFFAOYSA-N
XLogP3.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole (CID 115552648) is 2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole is Cc1cccc2nc(CCl)n(C(C)C)c12.
What is the InChIKey of 2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole?
The InChIKey is MSYKOGSMUAMIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-8(2)15-11(7-13)14-10-6-4-5-9(3)12(10)15/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole?
2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole has a molecular weight of 222.72 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 115552648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).