1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole

C12H12BrClN2 — CID 107086042

IUPAC1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole
SMILESCc1ncn(-c2cc(Cl)ccc2CBr)c1C
InChIInChI=1S/C12H12BrClN2/c1-8-9(2)16(7-15-8)12-5-11(14)4-3-10(12)6-13/h3-5,7H,6H2,1-2H3
InChIKeyYKMJTNBKWYSMSW-UHFFFAOYSA-N
MW299.60 g/mol
LogP4.04
Rot. Bonds2

About 1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole

1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole (PubChem CID 107086042) has the molecular formula C12H12BrClN2 and a molecular weight of 299.60 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole
PubChem CID107086042
Molecular FormulaC12H12BrClN2
Molecular Weight299.60 g/mol
Exact Mass297.99
IUPAC Name1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole
SMILESCc1ncn(-c2cc(Cl)ccc2CBr)c1C
InChIInChI=1S/C12H12BrClN2/c1-8-9(2)16(7-15-8)12-5-11(14)4-3-10(12)6-13/h3-5,7H,6H2,1-2H3
InChIKeyYKMJTNBKWYSMSW-UHFFFAOYSA-N
XLogP4.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.60
LogP ≤ 54.04
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

N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-2-amine
CID 114854525
N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-1-amine
CID 114854519
1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole
CID 107085916
5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid
CID 62352145
1-(3-chlorophenyl)-4,5-dimethylimidazole
CID 125478648
1-[5-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-4-ethyl-5-methylimidazole
CID 152779282
5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline
CID 62352131
3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline
CID 62351582
4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole
CID 114846880
[4-(4,5-dimethylimidazol-1-yl)-3-fluorophenyl]methanamine
CID 62349826
1-[3-chloro-4-(4,5-dimethylimidazol-1-yl)phenyl]ethanol
CID 62911682
3-(5-chloro-2-methylphenyl)-5-methylimidazole-4-carboxylic acid
CID 82480997

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole?
The IUPAC name of 1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole (CID 107086042) is 1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole.
What is the SMILES notation for 1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole?
The canonical SMILES for 1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole is Cc1ncn(-c2cc(Cl)ccc2CBr)c1C.
What is the InChIKey of 1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole?
The InChIKey is YKMJTNBKWYSMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2/c1-8-9(2)16(7-15-8)12-5-11(14)4-3-10(12)6-13/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole?
1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole has a molecular weight of 299.60 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole is sourced from PubChem (CID 107086042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).