3-pyrrolidin-1-ylpropanal

C7H13NO — CID 14782661

IUPAC3-pyrrolidin-1-ylpropanal
SMILESO=CCCN1CCCC1
InChIInChI=1S/C7H13NO/c9-7-3-6-8-4-1-2-5-8/h7H,1-6H2
InChIKeySUDOFTVBCPEFQK-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.67
Rot. Bonds3

About 3-pyrrolidin-1-ylpropanal

3-pyrrolidin-1-ylpropanal (PubChem CID 14782661) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropanal.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropanal
PubChem CID14782661
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-pyrrolidin-1-ylpropanal
SMILESO=CCCN1CCCC1
InChIInChI=1S/C7H13NO/c9-7-3-6-8-4-1-2-5-8/h7H,1-6H2
InChIKeySUDOFTVBCPEFQK-UHFFFAOYSA-N
XLogP0.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropanal?
The IUPAC name of 3-pyrrolidin-1-ylpropanal (CID 14782661) is 3-pyrrolidin-1-ylpropanal.
What is the SMILES notation for 3-pyrrolidin-1-ylpropanal?
The canonical SMILES for 3-pyrrolidin-1-ylpropanal is O=CCCN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylpropanal?
The InChIKey is SUDOFTVBCPEFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c9-7-3-6-8-4-1-2-5-8/h7H,1-6H2.
What are the key properties of 3-pyrrolidin-1-ylpropanal?
3-pyrrolidin-1-ylpropanal has a molecular weight of 127.19 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropanal is sourced from PubChem (CID 14782661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).