3-(1-methylpyrrolidin-3-yl)but-3-enal

C9H15NO — CID 117268238

IUPAC3-(1-methylpyrrolidin-3-yl)but-3-enal
SMILESC=C(CC=O)C1CCN(C)C1
InChIInChI=1S/C9H15NO/c1-8(4-6-11)9-3-5-10(2)7-9/h6,9H,1,3-5,7H2,2H3
InChIKeyYLOZLJBUWNHICK-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.08
Rot. Bonds3

About 3-(1-methylpyrrolidin-3-yl)but-3-enal

3-(1-methylpyrrolidin-3-yl)but-3-enal (PubChem CID 117268238) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-3-yl)but-3-enal.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-3-yl)but-3-enal
PubChem CID117268238
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3-(1-methylpyrrolidin-3-yl)but-3-enal
SMILESC=C(CC=O)C1CCN(C)C1
InChIInChI=1S/C9H15NO/c1-8(4-6-11)9-3-5-10(2)7-9/h6,9H,1,3-5,7H2,2H3
InChIKeyYLOZLJBUWNHICK-UHFFFAOYSA-N
XLogP1.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde
CID 166895200
3-(1-Methylpyrrolidin-3-yl)propanal
CID 83904919
2-(1-Methylpyrrolidin-3-yl)prop-2-enal
CID 117266744
2-(1-Ethylpyrrolidin-3-yl)prop-2-enal
CID 117266745
2-(1-Propan-2-ylpyrrolidin-3-yl)prop-2-enal
CID 117266746
2-(Pyrrolidin-3-ylmethyl)prop-2-enal
CID 117266757
2-[(1-Methylpyrrolidin-3-yl)methyl]prop-2-enal
CID 117266758
2-[(1-Ethylpyrrolidin-3-yl)methyl]prop-2-enal
CID 117266759
2-[(1-Propan-2-ylpyrrolidin-3-yl)methyl]prop-2-enal
CID 117266760
3-Pyrrolidin-3-ylbut-3-enal
CID 117268237
3-(1-Ethylpyrrolidin-3-yl)but-3-enal
CID 117268239
3-(1-Propan-2-ylpyrrolidin-3-yl)but-3-enal
CID 117268240

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-3-yl)but-3-enal?
The IUPAC name of 3-(1-methylpyrrolidin-3-yl)but-3-enal (CID 117268238) is 3-(1-methylpyrrolidin-3-yl)but-3-enal.
What is the SMILES notation for 3-(1-methylpyrrolidin-3-yl)but-3-enal?
The canonical SMILES for 3-(1-methylpyrrolidin-3-yl)but-3-enal is C=C(CC=O)C1CCN(C)C1.
What is the InChIKey of 3-(1-methylpyrrolidin-3-yl)but-3-enal?
The InChIKey is YLOZLJBUWNHICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-8(4-6-11)9-3-5-10(2)7-9/h6,9H,1,3-5,7H2,2H3.
What are the key properties of 3-(1-methylpyrrolidin-3-yl)but-3-enal?
3-(1-methylpyrrolidin-3-yl)but-3-enal has a molecular weight of 153.22 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-3-yl)but-3-enal is sourced from PubChem (CID 117268238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).