2-(1-methylpyrrolidin-2-yl)buta-2,3-dienal

C9H13NO — CID 58654650

IUPAC2-(1-methylpyrrolidin-2-yl)buta-2,3-dienal
SMILESC=C=C(C=O)C1CCCN1C
InChIInChI=1S/C9H13NO/c1-3-8(7-11)9-5-4-6-10(9)2/h7,9H,1,4-6H2,2H3
InChIKeyKHTWJCONSQFCJG-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.99
Rot. Bonds2

About 2-(1-methylpyrrolidin-2-yl)buta-2,3-dienal

2-(1-methylpyrrolidin-2-yl)buta-2,3-dienal (PubChem CID 58654650) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-2-yl)buta-2,3-dienal.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-2-yl)buta-2,3-dienal
PubChem CID58654650
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-(1-methylpyrrolidin-2-yl)buta-2,3-dienal
SMILESC=C=C(C=O)C1CCCN1C
InChIInChI=1S/C9H13NO/c1-3-8(7-11)9-5-4-6-10(9)2/h7,9H,1,4-6H2,2H3
InChIKeyKHTWJCONSQFCJG-UHFFFAOYSA-N
XLogP0.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.99
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)buta-2,3-dienal?
The IUPAC name of 2-(1-methylpyrrolidin-2-yl)buta-2,3-dienal (CID 58654650) is 2-(1-methylpyrrolidin-2-yl)buta-2,3-dienal.
What is the SMILES notation for 2-(1-methylpyrrolidin-2-yl)buta-2,3-dienal?
The canonical SMILES for 2-(1-methylpyrrolidin-2-yl)buta-2,3-dienal is C=C=C(C=O)C1CCCN1C.
What is the InChIKey of 2-(1-methylpyrrolidin-2-yl)buta-2,3-dienal?
The InChIKey is KHTWJCONSQFCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-8(7-11)9-5-4-6-10(9)2/h7,9H,1,4-6H2,2H3.
What are the key properties of 2-(1-methylpyrrolidin-2-yl)buta-2,3-dienal?
2-(1-methylpyrrolidin-2-yl)buta-2,3-dienal has a molecular weight of 151.21 g/mol, XLogP of 0.99, 2 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)buta-2,3-dienal is sourced from PubChem (CID 58654650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).