1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole

C12H12N2O2 — CID 45097499

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
SMILESCc1nccn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O2/c1-9-13-4-5-14(9)7-10-2-3-11-12(6-10)16-8-15-11/h2-6H,7-8H2,1H3
InChIKeyLCHTVPSKRIQRRC-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.97
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole

1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole (PubChem CID 45097499) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
PubChem CID45097499
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
SMILESCc1nccn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O2/c1-9-13-4-5-14(9)7-10-2-3-11-12(6-10)16-8-15-11/h2-6H,7-8H2,1H3
InChIKeyLCHTVPSKRIQRRC-UHFFFAOYSA-N
XLogP1.97
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]phenyl]acetamide
CID 56748652
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111380086
2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(furan-3-ylmethyl)imidazole
CID 95209576
2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid
CID 82306770
N-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanylacetamide
CID 7151096
2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 7151100
7-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43259701
3-[[2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl]methyl]pyridine
CID 56751275
1-[(4-methoxy-3-methylphenyl)methyl]-2-methylimidazole
CID 82078786
2-bromo-5-[(2-methylimidazol-1-yl)methyl]aniline
CID 115557276
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 96571291
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol
CID 51492800

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole (CID 45097499) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole is Cc1nccn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole?
The InChIKey is LCHTVPSKRIQRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9-13-4-5-14(9)7-10-2-3-11-12(6-10)16-8-15-11/h2-6H,7-8H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole?
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole has a molecular weight of 216.24 g/mol, XLogP of 1.97, 2 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)-2-methylimidazole is sourced from PubChem (CID 45097499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).