1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone

C14H21NO — CID 143089418

IUPAC1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)C1CC(C2(C)C=CC=CC2)CN1C
InChIInChI=1S/C14H21NO/c1-11(16)13-9-12(10-15(13)3)14(2)7-5-4-6-8-14/h4-7,12-13H,8-10H2,1-3H3
InChIKeyWBSCEDWMGDGKKQ-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.42
Rot. Bonds2

About 1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone

1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone (PubChem CID 143089418) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone
PubChem CID143089418
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)C1CC(C2(C)C=CC=CC2)CN1C
InChIInChI=1S/C14H21NO/c1-11(16)13-9-12(10-15(13)3)14(2)7-5-4-6-8-14/h4-7,12-13H,8-10H2,1-3H3
InChIKeyWBSCEDWMGDGKKQ-UHFFFAOYSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-Methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone
CID 18740776
1-(1-tert-butyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-2-yl)-2,2-dimethylpropan-1-one
CID 57624449
1-(1-tert-butyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-2-yl)-2,2-dimethylpropan-1-one
CID 57624492
1-(2-Tert-butyl-2-azabicyclo[2.2.1]hept-5-en-3-yl)-2,2-dimethylpropan-1-one
CID 58341311
1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone
CID 58605246
2-Methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one
CID 67563050
1-(2-Tert-butyl-2-azabicyclo[2.2.1]hept-5-en-3-yl)propan-1-one
CID 68300062
1-(1-Ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 68300368
1-[(3aS)-1-methyl-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-2-yl]ethanone
CID 70335742
1-(2-Methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone
CID 89047998
1-(1-Ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one
CID 89360665
1-[(3S,3aS,6aS)-2,6,6-trimethyl-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-3-yl]ethanone
CID 135189753

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone (CID 143089418) is 1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone is CC(=O)C1CC(C2(C)C=CC=CC2)CN1C.
What is the InChIKey of 1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone?
The InChIKey is WBSCEDWMGDGKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-11(16)13-9-12(10-15(13)3)14(2)7-5-4-6-8-14/h4-7,12-13H,8-10H2,1-3H3.
What are the key properties of 1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone?
1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone has a molecular weight of 219.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 143089418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).