2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile

C10H13N3O2 — CID 171612406

IUPAC2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile
SMILESCOc1nc(C)c(C#N)n1C[C@@H]1CCO1
InChIInChI=1S/C10H13N3O2/c1-7-9(5-11)13(10(12-7)14-2)6-8-3-4-15-8/h8H,3-4,6H2,1-2H3/t8-/m0/s1
InChIKeyCNTAIRXAFOGLCR-QMMMGPOBSA-N
MW207.23 g/mol
LogP0.86
Rot. Bonds3

About 2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile

2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile (PubChem CID 171612406) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile
PubChem CID171612406
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile
SMILESCOc1nc(C)c(C#N)n1C[C@@H]1CCO1
InChIInChI=1S/C10H13N3O2/c1-7-9(5-11)13(10(12-7)14-2)6-8-3-4-15-8/h8H,3-4,6H2,1-2H3/t8-/m0/s1
InChIKeyCNTAIRXAFOGLCR-QMMMGPOBSA-N
XLogP0.86
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (E)-2-fluoro-3-[2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoate
CID 171612387
2-bromo-5-methyl-3-(oxetan-2-ylmethyl)imidazole-4-carboxylic acid
CID 174191351
2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]acetonitrile
CID 116791254
3-[2-formyl-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]propanoic acid
CID 174191417
ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate
CID 166074623
1,3-dimethyl-5-(oxolan-2-ylmethoxy)pyrazole-4-carbonitrile
CID 63751653
3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
CID 133424377
3-methyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104712445
3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104712752
2-(methylperoxymethyl)oxetane
CID 150558486
(E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 174191410
2-ethyl-6-methyl-1-(oxetan-2-ylmethyl)benzimidazole
CID 166715649

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile?
The IUPAC name of 2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile (CID 171612406) is 2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile.
What is the SMILES notation for 2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile?
The canonical SMILES for 2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile is COc1nc(C)c(C#N)n1C[C@@H]1CCO1.
What is the InChIKey of 2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile?
The InChIKey is CNTAIRXAFOGLCR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-7-9(5-11)13(10(12-7)14-2)6-8-3-4-15-8/h8H,3-4,6H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile?
2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile has a molecular weight of 207.23 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 171612406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).