1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole

C13H12BrClN2O — CID 113403434

IUPAC1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole
SMILESClCc1nccn1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H12BrClN2O/c14-11-5-9-1-4-18-13(9)10(6-11)8-17-3-2-16-12(17)7-15/h2-3,5-6H,1,4,7-8H2
InChIKeyVWFMLCAVXFIAOB-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.37
Rot. Bonds3

About 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole (PubChem CID 113403434) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole
PubChem CID113403434
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole
SMILESClCc1nccn1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H12BrClN2O/c14-11-5-9-1-4-18-13(9)10(6-11)8-17-3-2-16-12(17)7-15/h2-3,5-6H,1,4,7-8H2
InChIKeyVWFMLCAVXFIAOB-UHFFFAOYSA-N
XLogP3.37
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N'-hydroxyimidazole-2-carboximidamide
CID 136693333
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-propan-2-ylimidazol-2-amine
CID 106580568
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one
CID 114583050
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine
CID 106580567
1-[(5-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)imidazole
CID 62222379
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione
CID 104702958
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-fluoroindole
CID 116619794
5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
CID 113403617
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione
CID 113443048
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methyl-N-propylimidazol-2-amine
CID 106580569
3-bromo-5-[[2-(chloromethyl)imidazol-1-yl]methyl]pyridine
CID 104801413
8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 104703493

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole (CID 113403434) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole is ClCc1nccn1Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole?
The InChIKey is VWFMLCAVXFIAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c14-11-5-9-1-4-18-13(9)10(6-11)8-17-3-2-16-12(17)7-15/h2-3,5-6H,1,4,7-8H2.
What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole?
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole has a molecular weight of 327.61 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole is sourced from PubChem (CID 113403434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).