2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride

C12H13ClN2O2 — CID 12761757

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride
SMILESCl.c1ccc2c(c1)OCC(Cc1ncc[nH]1)O2
InChIInChI=1S/C12H12N2O2.ClH/c1-2-4-11-10(3-1)15-8-9(16-11)7-12-13-5-6-14-12;/h1-6,9H,7-8H2,(H,13,14);1H
InChIKeyBPHGCPDJBLTTQV-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.21
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride (PubChem CID 12761757) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride
PubChem CID12761757
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride
SMILESCl.c1ccc2c(c1)OCC(Cc1ncc[nH]1)O2
InChIInChI=1S/C12H12N2O2.ClH/c1-2-4-11-10(3-1)15-8-9(16-11)7-12-13-5-6-14-12;/h1-6,9H,7-8H2,(H,13,14);1H
InChIKeyBPHGCPDJBLTTQV-UHFFFAOYSA-N
XLogP2.21
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride (CID 12761757) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride is Cl.c1ccc2c(c1)OCC(Cc1ncc[nH]1)O2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride?
The InChIKey is BPHGCPDJBLTTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.ClH/c1-2-4-11-10(3-1)15-8-9(16-11)7-12-13-5-6-14-12;/h1-6,9H,7-8H2,(H,13,14);1H.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride has a molecular weight of 252.70 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1H-imidazole;hydrochloride is sourced from PubChem (CID 12761757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).