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

C12H17NO — CID 142045459

IUPAC3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde
SMILESCN1CCC(C2=CCCC=C2)C1C=O
InChIInChI=1S/C12H17NO/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
InChIKeyADIDRHRABQYUGP-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.78
Rot. Bonds2

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

3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde (PubChem CID 142045459) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde
PubChem CID142045459
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde
SMILESCN1CCC(C2=CCCC=C2)C1C=O
InChIInChI=1S/C12H17NO/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
InChIKeyADIDRHRABQYUGP-UHFFFAOYSA-N
XLogP1.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.78
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

3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde
CID 138646840
1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde
CID 138646845
1,3,3-Trimethyl-4-methylidene-2,3a-dihydroindole-2-carbaldehyde
CID 87670110
(2S)-1-[(E)-hex-3-enyl]pyrrolidine-2-carbaldehyde
CID 88881926
(2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde
CID 121274865
3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal
CID 141127521
3-Cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate
CID 142045458
1-(Cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde
CID 142850896
1-(3-Cyclohepta-1,3,6-trien-1-yl-1-methylpyrrolidin-2-yl)ethanone
CID 143089476
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
3-Cyclohexa-1,5-dien-1-yl-2-[methyl(propyl)amino]propanal
CID 173184268

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde (CID 142045459) is 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde is CN1CCC(C2=CCCC=C2)C1C=O.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde?
The InChIKey is ADIDRHRABQYUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/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.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde?
3-cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde has a molecular weight of 191.27 g/mol, XLogP of 1.78, 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 is sourced from PubChem (CID 142045459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).