5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole

C17H14BrClN2 — CID 60783497

IUPAC5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole
SMILESClCc1cccc(-c2nc3cc(Br)ccc3n2C2CC2)c1
InChIInChI=1S/C17H14BrClN2/c18-13-4-7-16-15(9-13)20-17(21(16)14-5-6-14)12-3-1-2-11(8-12)10-19/h1-4,7-9,14H,5-6,10H2
InChIKeyCENRPYRZTXXPCW-UHFFFAOYSA-N
MW361.67 g/mol
LogP5.54
Rot. Bonds3

About 5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole

5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole (PubChem CID 60783497) has the molecular formula C17H14BrClN2 and a molecular weight of 361.67 g/mol. Its IUPAC name is 5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole.

Molecular Properties

Compound Name5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole
PubChem CID60783497
Molecular FormulaC17H14BrClN2
Molecular Weight361.67 g/mol
Exact Mass360.00
IUPAC Name5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole
SMILESClCc1cccc(-c2nc3cc(Br)ccc3n2C2CC2)c1
InChIInChI=1S/C17H14BrClN2/c18-13-4-7-16-15(9-13)20-17(21(16)14-5-6-14)12-3-1-2-11(8-12)10-19/h1-4,7-9,14H,5-6,10H2
InChIKeyCENRPYRZTXXPCW-UHFFFAOYSA-N
XLogP5.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.67
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline
CID 60783333
[4-(5-bromo-1-cyclopropylbenzimidazol-2-yl)phenyl]methanamine
CID 60783970
5-bromo-2-(chloromethyl)-1-cyclopropylbenzimidazole
CID 43660199
4-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-methylphenol
CID 136751399
5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-fluoroaniline
CID 60836884
2-amino-5-(5-bromo-1-cyclopropylbenzimidazol-2-yl)phenol
CID 60837055
3-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-2-methylphenol
CID 82809543
5-bromo-2-chloro-1-cyclopropylbenzimidazole
CID 83680821
5-bromo-2-(5-bromo-1-cyclopropylbenzimidazol-2-yl)aniline
CID 63494896
6-bromo-1-cyclopropyl-2-pyridin-3-ylbenzimidazole
CID 121458663
3-(5-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
CID 60783299
5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole
CID 63545228

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole?
The IUPAC name of 5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole (CID 60783497) is 5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole.
What is the SMILES notation for 5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole?
The canonical SMILES for 5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole is ClCc1cccc(-c2nc3cc(Br)ccc3n2C2CC2)c1.
What is the InChIKey of 5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole?
The InChIKey is CENRPYRZTXXPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2/c18-13-4-7-16-15(9-13)20-17(21(16)14-5-6-14)12-3-1-2-11(8-12)10-19/h1-4,7-9,14H,5-6,10H2.
What are the key properties of 5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole?
5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole has a molecular weight of 361.67 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(chloromethyl)phenyl]-1-cyclopropylbenzimidazole is sourced from PubChem (CID 60783497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).