5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one

C13H19NO — CID 131995827

IUPAC5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one
SMILESCC1=CCC(C)(CC2CCC(=O)N2)C=C1
InChIInChI=1S/C13H19NO/c1-10-5-7-13(2,8-6-10)9-11-3-4-12(15)14-11/h5-7,11H,3-4,8-9H2,1-2H3,(H,14,15)
InChIKeyDUXNQNJHQMAKLE-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.57
Rot. Bonds2

About 5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one

5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one (PubChem CID 131995827) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one
PubChem CID131995827
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one
SMILESCC1=CCC(C)(CC2CCC(=O)N2)C=C1
InChIInChI=1S/C13H19NO/c1-10-5-7-13(2,8-6-10)9-11-3-4-12(15)14-11/h5-7,11H,3-4,8-9H2,1-2H3,(H,14,15)
InChIKeyDUXNQNJHQMAKLE-UHFFFAOYSA-N
XLogP2.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide
CID 85426238
(4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one
CID 134969458
(3R,5R)-5-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidin-2-one
CID 71049765
5-(4-Fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-methylpyrrolidin-2-one
CID 164090745
(3R)-7-fluoro-3-methyl-3-propan-2-yl-3a,7a-dihydro-1H-indol-2-one
CID 166845584
(3R)-3-ethyl-5-fluoro-3,3a-dimethyl-1,7a-dihydroindol-2-one
CID 166845587
5-Fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one
CID 167229457
N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]tetradecanamide
CID 91376598
N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadecanamide
CID 91402828
5-(Cyclohex-1-en-1-ylmethyl)-3-methylpyrrolidin-2-one
CID 133106800
N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide
CID 11179990
(E)-2-(cyclopentylmethyl)-N-propan-2-ylhex-4-enamide
CID 21366302

Frequently Asked Questions

What is the IUPAC name of 5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one (CID 131995827) is 5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one is CC1=CCC(C)(CC2CCC(=O)N2)C=C1.
What is the InChIKey of 5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one?
The InChIKey is DUXNQNJHQMAKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-10-5-7-13(2,8-6-10)9-11-3-4-12(15)14-11/h5-7,11H,3-4,8-9H2,1-2H3,(H,14,15).
What are the key properties of 5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one?
5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one has a molecular weight of 205.30 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 131995827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).