6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole

C13H14BrClN2 — CID 65346703

IUPAC6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole
SMILESCC1(C)CC1n1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C13H14BrClN2/c1-13(2)6-11(13)17-10-5-8(14)3-4-9(10)16-12(17)7-15/h3-5,11H,6-7H2,1-2H3
InChIKeyDNFOQEJEWRKKJW-UHFFFAOYSA-N
MW313.63 g/mol
LogP4.51
Rot. Bonds2

About 6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole

6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole (PubChem CID 65346703) has the molecular formula C13H14BrClN2 and a molecular weight of 313.63 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole
PubChem CID65346703
Molecular FormulaC13H14BrClN2
Molecular Weight313.63 g/mol
Exact Mass312.00
IUPAC Name6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole
SMILESCC1(C)CC1n1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C13H14BrClN2/c1-13(2)6-11(13)17-10-5-8(14)3-4-9(10)16-12(17)7-15/h3-5,11H,6-7H2,1-2H3
InChIKeyDNFOQEJEWRKKJW-UHFFFAOYSA-N
XLogP4.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.63
LogP ≤ 54.51
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 6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole (CID 65346703) is 6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole is CC1(C)CC1n1c(CCl)nc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole?
The InChIKey is DNFOQEJEWRKKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2/c1-13(2)6-11(13)17-10-5-8(14)3-4-9(10)16-12(17)7-15/h3-5,11H,6-7H2,1-2H3.
What are the key properties of 6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole?
6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole has a molecular weight of 313.63 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-1-(2,2-dimethylcyclopropyl)benzimidazole is sourced from PubChem (CID 65346703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).