pyrrolidine-3-carbaldehyde;dihydrochloride

C5H11Cl2NO — CID 87762424

IUPACpyrrolidine-3-carbaldehyde;dihydrochloride
SMILESCl.Cl.O=CC1CCNC1
InChIInChI=1S/C5H9NO.2ClH/c7-4-5-1-2-6-3-5;;/h4-6H,1-3H2;2*1H
InChIKeyRLFYHPLZTDZPOJ-UHFFFAOYSA-N
MW172.05 g/mol
LogP0.64
Rot. Bonds1

About pyrrolidine-3-carbaldehyde;dihydrochloride

pyrrolidine-3-carbaldehyde;dihydrochloride (PubChem CID 87762424) has the molecular formula C5H11Cl2NO and a molecular weight of 172.05 g/mol. Its IUPAC name is pyrrolidine-3-carbaldehyde;dihydrochloride.

Molecular Properties

Compound Namepyrrolidine-3-carbaldehyde;dihydrochloride
PubChem CID87762424
Molecular FormulaC5H11Cl2NO
Molecular Weight172.05 g/mol
Exact Mass171.02
IUPAC Namepyrrolidine-3-carbaldehyde;dihydrochloride
SMILESCl.Cl.O=CC1CCNC1
InChIInChI=1S/C5H9NO.2ClH/c7-4-5-1-2-6-3-5;;/h4-6H,1-3H2;2*1H
InChIKeyRLFYHPLZTDZPOJ-UHFFFAOYSA-N
XLogP0.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.05
LogP ≤ 50.64
H-Bond Donors ≤ 51
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 pyrrolidine-3-carbaldehyde;dihydrochloride?
The IUPAC name of pyrrolidine-3-carbaldehyde;dihydrochloride (CID 87762424) is pyrrolidine-3-carbaldehyde;dihydrochloride.
What is the SMILES notation for pyrrolidine-3-carbaldehyde;dihydrochloride?
The canonical SMILES for pyrrolidine-3-carbaldehyde;dihydrochloride is Cl.Cl.O=CC1CCNC1.
What is the InChIKey of pyrrolidine-3-carbaldehyde;dihydrochloride?
The InChIKey is RLFYHPLZTDZPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.2ClH/c7-4-5-1-2-6-3-5;;/h4-6H,1-3H2;2*1H.
What are the key properties of pyrrolidine-3-carbaldehyde;dihydrochloride?
pyrrolidine-3-carbaldehyde;dihydrochloride has a molecular weight of 172.05 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-3-carbaldehyde;dihydrochloride is sourced from PubChem (CID 87762424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).