1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride

C12H12Cl2N2O2 — CID 18670780

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride
SMILESCl.ClCc1cncn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H11ClN2O2.ClH/c13-4-10-5-14-7-15(10)6-9-1-2-11-12(3-9)17-8-16-11;/h1-3,5,7H,4,6,8H2;1H
InChIKeySVTFIURFUUNRIS-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.82
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride

1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride (PubChem CID 18670780) has the molecular formula C12H12Cl2N2O2 and a molecular weight of 287.15 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride
PubChem CID18670780
Molecular FormulaC12H12Cl2N2O2
Molecular Weight287.15 g/mol
Exact Mass286.03
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride
SMILESCl.ClCc1cncn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H11ClN2O2.ClH/c13-4-10-5-14-7-15(10)6-9-1-2-11-12(3-9)17-8-16-11;/h1-3,5,7H,4,6,8H2;1H
InChIKeySVTFIURFUUNRIS-UHFFFAOYSA-N
XLogP2.82
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazole
CID 66151662
5-[[5-(chloromethyl)imidazol-1-yl]methyl]-2-methylpyridine
CID 66149795
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]methanamine
CID 66161878
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
1-[4-(1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 82479327
N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 66116957
1-[3-[3-(1,3-benzodioxol-5-ylmethyl)imidazol-4-yl]-1-[2-(trifluoromethyl)phenyl]propyl]-1-(4-fluorophenyl)thiourea
CID 174452876
1-(1,3-benzodioxol-5-ylmethyl)imidazo[4,5-c]pyridin-2-amine
CID 79271698
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-(1,3-benzodioxol-5-ylmethyl)pyrrolo[2,3-c]pyridine-5-carboxamide;hydrochloride
CID 68811232

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride (CID 18670780) is 1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride is Cl.ClCc1cncn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride?
The InChIKey is SVTFIURFUUNRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2.ClH/c13-4-10-5-14-7-15(10)6-9-1-2-11-12(3-9)17-8-16-11;/h1-3,5,7H,4,6,8H2;1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride?
1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride has a molecular weight of 287.15 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-(chloromethyl)imidazole;hydrochloride is sourced from PubChem (CID 18670780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).