4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde

C12H15NO2 — CID 88943879

IUPAC4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde
SMILESCC1CCN(C2C=CC(C=O)=CC2)C1=O
InChIInChI=1S/C12H15NO2/c1-9-6-7-13(12(9)15)11-4-2-10(8-14)3-5-11/h2-4,8-9,11H,5-7H2,1H3
InChIKeyQNRDRHQKXUZVGE-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.31
Rot. Bonds2

About 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde

4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 88943879) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde
PubChem CID88943879
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde
SMILESCC1CCN(C2C=CC(C=O)=CC2)C1=O
InChIInChI=1S/C12H15NO2/c1-9-6-7-13(12(9)15)11-4-2-10(8-14)3-5-11/h2-4,8-9,11H,5-7H2,1H3
InChIKeyQNRDRHQKXUZVGE-UHFFFAOYSA-N
XLogP1.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2E,6E,8E)-2,6-dimethyl-10-oxo-10-pyrrolidin-1-yldeca-2,6,8-trienal
CID 44561546
(3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal
CID 141132124
4-fluoro-N-(4-oxobutyl)-N-propylcyclohexa-1,5-diene-1-carboxamide
CID 172595561
(3E)-1-methyl-3-(3-methyl-2-propan-2-ylbut-2-enylidene)pyrrolidin-2-one
CID 20689726
(3Z)-1-methyl-3-(3-methyl-2-propan-2-ylbut-2-enylidene)pyrrolidin-2-one
CID 59969062
Cyclohexa-1,5-dien-1-yl-(3-methylpyrrolidin-1-yl)methanone
CID 89003569
(4-Methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone
CID 89023964
[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone
CID 89023986
(2S)-1-(5-methylcyclopenta-1,3-diene-1-carbonyl)pyrrolidine-2-carbaldehyde
CID 89050259
1-Propan-2-yl-3-prop-2-enylidenepyrrolidine-2,5-dione
CID 90778688
2-methyl-1-oxo-5,6-dihydro-3H-isoindole-4-carbaldehyde
CID 139406634
4-(1-methylidene-3-oxo-7H-cyclohepta[c]pyrrol-2-yl)butanal
CID 141947124

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde (CID 88943879) is 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde is CC1CCN(C2C=CC(C=O)=CC2)C1=O.
What is the InChIKey of 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is QNRDRHQKXUZVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-6-7-13(12(9)15)11-4-2-10(8-14)3-5-11/h2-4,8-9,11H,5-7H2,1H3.
What are the key properties of 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde?
4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 205.26 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-oxopyrrolidin-1-yl)cyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 88943879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).