3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate

C12H19NO2 — CID 142045458

IUPAC3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate
SMILESCN1CCC(C2=CCCC=C2)C1C=O.O
InChIInChI=1S/C12H17NO.H2O/c1-13-8-7-11(12(13)9-14)10-5-3-2-4-6-10;/h3,5-6,9,11-12H,2,4,7-8H2,1H3;1H2
InChIKeyOVFQPUOUGVLGTA-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.96
Rot. Bonds2

About 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate

3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate (PubChem CID 142045458) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate
PubChem CID142045458
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate
SMILESCN1CCC(C2=CCCC=C2)C1C=O.O
InChIInChI=1S/C12H17NO.H2O/c1-13-8-7-11(12(13)9-14)10-5-3-2-4-6-10;/h3,5-6,9,11-12H,2,4,7-8H2,1H3;1H2
InChIKeyOVFQPUOUGVLGTA-UHFFFAOYSA-N
XLogP0.96
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde
CID 138646840
3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal
CID 141127521
1-(Cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde
CID 142850896
1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal
CID 143971276
(2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal
CID 163936481
1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde
CID 174556207
3-Cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde
CID 142045459
4-(2-Cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde
CID 153353304

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate (CID 142045458) is 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate is CN1CCC(C2=CCCC=C2)C1C=O.O.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate?
The InChIKey is OVFQPUOUGVLGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.H2O/c1-13-8-7-11(12(13)9-14)10-5-3-2-4-6-10;/h3,5-6,9,11-12H,2,4,7-8H2,1H3;1H2.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate?
3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate has a molecular weight of 209.29 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate is sourced from PubChem (CID 142045458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).