methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate

C12H12N2O3 — CID 116985512

IUPACmethyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate
SMILESCOC(=O)C1(c2nc3ccccc3[nH]2)COC1
InChIInChI=1S/C12H12N2O3/c1-16-11(15)12(6-17-7-12)10-13-8-4-2-3-5-9(8)14-10/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyHMFVPXBWKUPGGT-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.00
Rot. Bonds2

About methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate

methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate (PubChem CID 116985512) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate
PubChem CID116985512
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namemethyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate
SMILESCOC(=O)C1(c2nc3ccccc3[nH]2)COC1
InChIInChI=1S/C12H12N2O3/c1-16-11(15)12(6-17-7-12)10-13-8-4-2-3-5-9(8)14-10/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyHMFVPXBWKUPGGT-UHFFFAOYSA-N
XLogP1.00
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-benzimidazol-2-yl)cyclopropane-1-carboxamide
CID 91134350
methyl 3-(4-phenylphenyl)oxetane-3-carboxylate
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methyl 3-[5-(2-methylpropyl)-1H-imidazol-2-yl]oxetane-3-carboxylate
CID 116882630
methyl 3-(1H-benzimidazol-2-ylsulfanyl)-1-(methylamino)cyclopentane-1-carboxylate
CID 79645439
2-(1-methylcyclooctyl)-1H-benzimidazole
CID 173176716
CID 87571724
CID 87571724
2-(1-fluorocyclopropyl)-1H-benzimidazole
CID 67492250
2-(2-methylazetidin-2-yl)-1H-benzimidazole
CID 141153075
methyl N-(1H-benzimidazol-2-yl)-N-methylcarbamate
CID 69230726
N-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3,5-dimethoxybenzamide
CID 59175169
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(3-methyloxetan-3-yl)methanone
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methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate
CID 13411944

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate?
The IUPAC name of methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate (CID 116985512) is methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate?
The canonical SMILES for methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate is COC(=O)C1(c2nc3ccccc3[nH]2)COC1.
What is the InChIKey of methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate?
The InChIKey is HMFVPXBWKUPGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-16-11(15)12(6-17-7-12)10-13-8-4-2-3-5-9(8)14-10/h2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate?
methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-benzimidazol-2-yl)oxetane-3-carboxylate is sourced from PubChem (CID 116985512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).