ethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal

C14H31NO2 — CID 143105451

IUPACethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal
SMILESCC.CC.CC(=O)C1CCCN1C.CCC=O
InChIInChI=1S/C7H13NO.C3H6O.2C2H6/c1-6(9)7-4-3-5-8(7)2;1-2-3-4;2*1-2/h7H,3-5H2,1-2H3;3H,2H2,1H3;2*1-2H3
InChIKeyZKOVURVKOXEXQE-UHFFFAOYSA-N
MW245.41 g/mol
LogP3.32
Rot. Bonds2

About ethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal

ethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal (PubChem CID 143105451) has the molecular formula C14H31NO2 and a molecular weight of 245.41 g/mol. Its IUPAC name is ethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal.

Molecular Properties

Compound Nameethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal
PubChem CID143105451
Molecular FormulaC14H31NO2
Molecular Weight245.41 g/mol
Exact Mass245.24
IUPAC Nameethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal
SMILESCC.CC.CC(=O)C1CCCN1C.CCC=O
InChIInChI=1S/C7H13NO.C3H6O.2C2H6/c1-6(9)7-4-3-5-8(7)2;1-2-3-4;2*1-2/h7H,3-5H2,1-2H3;3H,2H2,1H3;2*1-2H3
InChIKeyZKOVURVKOXEXQE-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal?
The IUPAC name of ethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal (CID 143105451) is ethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal.
What is the SMILES notation for ethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal?
The canonical SMILES for ethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal is CC.CC.CC(=O)C1CCCN1C.CCC=O.
What is the InChIKey of ethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal?
The InChIKey is ZKOVURVKOXEXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C3H6O.2C2H6/c1-6(9)7-4-3-5-8(7)2;1-2-3-4;2*1-2/h7H,3-5H2,1-2H3;3H,2H2,1H3;2*1-2H3.
What are the key properties of ethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal?
ethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal has a molecular weight of 245.41 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1-methylpyrrolidin-2-yl)ethanone;propanal is sourced from PubChem (CID 143105451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).