2-pyrrolidin-1-ylpent-3-ynal

C9H13NO — CID 173071160

IUPAC2-pyrrolidin-1-ylpent-3-ynal
SMILESCC#CC(C=O)N1CCCC1
InChIInChI=1S/C9H13NO/c1-2-5-9(8-11)10-6-3-4-7-10/h8-9H,3-4,6-7H2,1H3
InChIKeyLJTQIVRSCNVMQF-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.67
Rot. Bonds2

About 2-pyrrolidin-1-ylpent-3-ynal

2-pyrrolidin-1-ylpent-3-ynal (PubChem CID 173071160) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylpent-3-ynal.

Molecular Properties

Compound Name2-pyrrolidin-1-ylpent-3-ynal
PubChem CID173071160
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-pyrrolidin-1-ylpent-3-ynal
SMILESCC#CC(C=O)N1CCCC1
InChIInChI=1S/C9H13NO/c1-2-5-9(8-11)10-6-3-4-7-10/h8-9H,3-4,6-7H2,1H3
InChIKeyLJTQIVRSCNVMQF-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylpent-3-ynal?
The IUPAC name of 2-pyrrolidin-1-ylpent-3-ynal (CID 173071160) is 2-pyrrolidin-1-ylpent-3-ynal.
What is the SMILES notation for 2-pyrrolidin-1-ylpent-3-ynal?
The canonical SMILES for 2-pyrrolidin-1-ylpent-3-ynal is CC#CC(C=O)N1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylpent-3-ynal?
The InChIKey is LJTQIVRSCNVMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-5-9(8-11)10-6-3-4-7-10/h8-9H,3-4,6-7H2,1H3.
What are the key properties of 2-pyrrolidin-1-ylpent-3-ynal?
2-pyrrolidin-1-ylpent-3-ynal has a molecular weight of 151.21 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylpent-3-ynal is sourced from PubChem (CID 173071160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).