2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal

C9H15NO — CID 117266792

IUPAC2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal
SMILESC=C(C=O)CC1CCCN1C
InChIInChI=1S/C9H15NO/c1-8(7-11)6-9-4-3-5-10(9)2/h7,9H,1,3-6H2,2H3
InChIKeyFDWQHKWKGJONBG-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.23
Rot. Bonds3

About 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal

2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal (PubChem CID 117266792) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal.

Molecular Properties

Compound Name2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal
PubChem CID117266792
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal
SMILESC=C(C=O)CC1CCCN1C
InChIInChI=1S/C9H15NO/c1-8(7-11)6-9-4-3-5-10(9)2/h7,9H,1,3-6H2,2H3
InChIKeyFDWQHKWKGJONBG-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal?
The IUPAC name of 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal (CID 117266792) is 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal.
What is the SMILES notation for 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal?
The canonical SMILES for 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal is C=C(C=O)CC1CCCN1C.
What is the InChIKey of 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal?
The InChIKey is FDWQHKWKGJONBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-8(7-11)6-9-4-3-5-10(9)2/h7,9H,1,3-6H2,2H3.
What are the key properties of 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal?
2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal has a molecular weight of 153.22 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrolidin-2-yl)methyl]prop-2-enal is sourced from PubChem (CID 117266792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).