2-(1-methylpyrrolidin-3-yl)prop-2-enal

C8H13NO — CID 117266744

IUPAC2-(1-methylpyrrolidin-3-yl)prop-2-enal
SMILESC=C(C=O)C1CCN(C)C1
InChIInChI=1S/C8H13NO/c1-7(6-10)8-3-4-9(2)5-8/h6,8H,1,3-5H2,2H3
InChIKeySPBDWINQROZWSQ-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.69
Rot. Bonds2

About 2-(1-methylpyrrolidin-3-yl)prop-2-enal

2-(1-methylpyrrolidin-3-yl)prop-2-enal (PubChem CID 117266744) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-3-yl)prop-2-enal.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-3-yl)prop-2-enal
PubChem CID117266744
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2-(1-methylpyrrolidin-3-yl)prop-2-enal
SMILESC=C(C=O)C1CCN(C)C1
InChIInChI=1S/C8H13NO/c1-7(6-10)8-3-4-9(2)5-8/h6,8H,1,3-5H2,2H3
InChIKeySPBDWINQROZWSQ-UHFFFAOYSA-N
XLogP0.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(Dimethylamino)-2-methylidenepentanal
CID 17958072
5-(Diethylamino)-2-methylidenepentanal
CID 21666829
1-Azabicyclo[2.2.1]hept-2-ene-3-carbaldehyde
CID 23044943
2-Pyrrolidin-3-ylprop-2-enal
CID 117266743
2-(1-Ethylpyrrolidin-3-yl)prop-2-enal
CID 117266745
2-(1-Propan-2-ylpyrrolidin-3-yl)prop-2-enal
CID 117266746
2-(1-Methylpiperidin-4-yl)prop-2-enal
CID 117266751
2-(1-Ethylpiperidin-4-yl)prop-2-enal
CID 117266752
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-(1-Methylpyrrolidin-3-yl)but-3-enal
CID 117268238

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-3-yl)prop-2-enal?
The IUPAC name of 2-(1-methylpyrrolidin-3-yl)prop-2-enal (CID 117266744) is 2-(1-methylpyrrolidin-3-yl)prop-2-enal.
What is the SMILES notation for 2-(1-methylpyrrolidin-3-yl)prop-2-enal?
The canonical SMILES for 2-(1-methylpyrrolidin-3-yl)prop-2-enal is C=C(C=O)C1CCN(C)C1.
What is the InChIKey of 2-(1-methylpyrrolidin-3-yl)prop-2-enal?
The InChIKey is SPBDWINQROZWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-7(6-10)8-3-4-9(2)5-8/h6,8H,1,3-5H2,2H3.
What are the key properties of 2-(1-methylpyrrolidin-3-yl)prop-2-enal?
2-(1-methylpyrrolidin-3-yl)prop-2-enal has a molecular weight of 139.20 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-3-yl)prop-2-enal is sourced from PubChem (CID 117266744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).