6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide

C11H15NO3 — CID 87956536

IUPAC6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide
SMILESCC1(OC[C@@H]2CO2)C=CC=CC1C(N)=O
InChIInChI=1S/C11H15NO3/c1-11(15-7-8-6-14-8)5-3-2-4-9(11)10(12)13/h2-5,8-9H,6-7H2,1H3,(H2,12,13)/t8-,9?,11?/m0/s1
InChIKeyAXDLXUIDXGDVFU-SILCLGDVSA-N
MW209.24 g/mol
LogP0.39
Rot. Bonds4

About 6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide

6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 87956536) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide
PubChem CID87956536
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide
SMILESCC1(OC[C@@H]2CO2)C=CC=CC1C(N)=O
InChIInChI=1S/C11H15NO3/c1-11(15-7-8-6-14-8)5-3-2-4-9(11)10(12)13/h2-5,8-9H,6-7H2,1H3,(H2,12,13)/t8-,9?,11?/m0/s1
InChIKeyAXDLXUIDXGDVFU-SILCLGDVSA-N
XLogP0.39
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-(methoxymethoxy)-6-(oxiran-2-ylmethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 87668988
oxiran-2-ylmethyl 2-(oxiran-2-yl)acetate
CID 22381567
1-(oxiran-2-ylmethoxycarbonyl)cyclopenta-2,4-diene-1-carboxylic acid
CID 158404515
1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 150625648
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
2-[(1-methylcyclobutyl)oxymethyl]oxirane
CID 175392123
bis(oxiran-2-ylmethyl) carbonate;carbonyl dichloride
CID 155286842
oxiran-2-ylmethyl 1-methylcyclopropane-1-carboxylate
CID 110189647
6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide
CID 139434519
6,6-difluorocyclohexa-2,4-diene-1-carboxamide
CID 150573434
6-(6-azaspiro[2.5]octan-6-yl)-6-ethylsulfonylcyclohexa-2,4-diene-1-carboxamide
CID 155011525
6-methoxy-6-methylcyclohexa-2,4-diene-1-carbohydrazide
CID 151394217

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide (CID 87956536) is 6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide is CC1(OC[C@@H]2CO2)C=CC=CC1C(N)=O.
What is the InChIKey of 6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is AXDLXUIDXGDVFU-SILCLGDVSA-N. The full InChI is InChI=1S/C11H15NO3/c1-11(15-7-8-6-14-8)5-3-2-4-9(11)10(12)13/h2-5,8-9H,6-7H2,1H3,(H2,12,13)/t8-,9?,11?/m0/s1.
What are the key properties of 6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide?
6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 209.24 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-[[(2S)-oxiran-2-yl]methoxy]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 87956536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).