2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole

C11H12N2O2 — CID 70794435

IUPAC2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole
SMILESCC1OC(Cc2nc3ccccc3[nH]2)O1
InChIInChI=1S/C11H12N2O2/c1-7-14-11(15-7)6-10-12-8-4-2-3-5-9(8)13-10/h2-5,7,11H,6H2,1H3,(H,12,13)
InChIKeyIHLKEUKNKPKDQD-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.82
Rot. Bonds2

About 2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole

2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole (PubChem CID 70794435) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole
PubChem CID70794435
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole
SMILESCC1OC(Cc2nc3ccccc3[nH]2)O1
InChIInChI=1S/C11H12N2O2/c1-7-14-11(15-7)6-10-12-8-4-2-3-5-9(8)13-10/h2-5,7,11H,6H2,1H3,(H,12,13)
InChIKeyIHLKEUKNKPKDQD-UHFFFAOYSA-N
XLogP1.82
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;2-(piperidin-4-ylmethyl)-1H-benzimidazole
CID 162156839
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
2-(piperidin-4-ylmethyl)-1H-benzimidazole
CID 14012861
(2S,3R,4R,5S,6R)-2-(1H-benzimidazol-2-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10589864
CID 58296357
CID 58296357
CID 87640795
CID 87640795
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
1H-benzimidazol-2-ylmethanamine;hydrate
CID 23192500
1-(1H-benzimidazol-2-yl)-N-methylmethanamine;dihydrochloride
CID 13169407
2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole
CID 13381459
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
2-docosyl-1H-benzimidazole
CID 141189761

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole?
The IUPAC name of 2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole (CID 70794435) is 2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole?
The canonical SMILES for 2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole is CC1OC(Cc2nc3ccccc3[nH]2)O1.
What is the InChIKey of 2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole?
The InChIKey is IHLKEUKNKPKDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-7-14-11(15-7)6-10-12-8-4-2-3-5-9(8)13-10/h2-5,7,11H,6H2,1H3,(H,12,13).
What are the key properties of 2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole?
2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole has a molecular weight of 204.23 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole is sourced from PubChem (CID 70794435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).