5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride

C12H13ClN2O2 — CID 3087968

IUPAC5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride
SMILESCl.c1cc2c(c(Cc3cnc[nH]3)c1)OCOC2
InChIInChI=1S/C12H12N2O2.ClH/c1-2-9(4-11-5-13-7-14-11)12-10(3-1)6-15-8-16-12;/h1-3,5,7H,4,6,8H2,(H,13,14);1H
InChIKeyBFGCVOZZRFLBFW-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.29
Rot. Bonds2

About 5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride

5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride (PubChem CID 3087968) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride
PubChem CID3087968
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride
SMILESCl.c1cc2c(c(Cc3cnc[nH]3)c1)OCOC2
InChIInChI=1S/C12H12N2O2.ClH/c1-2-9(4-11-5-13-7-14-11)12-10(3-1)6-15-8-16-12;/h1-3,5,7H,4,6,8H2,(H,13,14);1H
InChIKeyBFGCVOZZRFLBFW-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride?
The IUPAC name of 5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride (CID 3087968) is 5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride.
What is the SMILES notation for 5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride?
The canonical SMILES for 5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride is Cl.c1cc2c(c(Cc3cnc[nH]3)c1)OCOC2.
What is the InChIKey of 5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride?
The InChIKey is BFGCVOZZRFLBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.ClH/c1-2-9(4-11-5-13-7-14-11)12-10(3-1)6-15-8-16-12;/h1-3,5,7H,4,6,8H2,(H,13,14);1H.
What are the key properties of 5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride?
5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride has a molecular weight of 252.70 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4H-1,3-benzodioxin-8-ylmethyl)-1H-imidazole;hydrochloride is sourced from PubChem (CID 3087968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).