pyrrolidin-1-ium-3-carbaldehyde

C5H10NO+ — CID 163704126

IUPACpyrrolidin-1-ium-3-carbaldehyde
SMILESO=CC1CC[NH2+]C1
InChIInChI=1S/C5H9NO/c7-4-5-1-2-6-3-5/h4-6H,1-3H2/p+1
InChIKeyKDOLGICVVPEEHO-UHFFFAOYSA-O
MW100.14 g/mol
LogP-1.23
Rot. Bonds1

About pyrrolidin-1-ium-3-carbaldehyde

pyrrolidin-1-ium-3-carbaldehyde (PubChem CID 163704126) has the molecular formula C5H10NO+ and a molecular weight of 100.14 g/mol. Its IUPAC name is pyrrolidin-1-ium-3-carbaldehyde.

Molecular Properties

Compound Namepyrrolidin-1-ium-3-carbaldehyde
PubChem CID163704126
Molecular FormulaC5H10NO+
Molecular Weight100.14 g/mol
Exact Mass100.08
IUPAC Namepyrrolidin-1-ium-3-carbaldehyde
SMILESO=CC1CC[NH2+]C1
InChIInChI=1S/C5H9NO/c7-4-5-1-2-6-3-5/h4-6H,1-3H2/p+1
InChIKeyKDOLGICVVPEEHO-UHFFFAOYSA-O
XLogP-1.23
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.14
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-ium-3-carbaldehyde?
The IUPAC name of pyrrolidin-1-ium-3-carbaldehyde (CID 163704126) is pyrrolidin-1-ium-3-carbaldehyde.
What is the SMILES notation for pyrrolidin-1-ium-3-carbaldehyde?
The canonical SMILES for pyrrolidin-1-ium-3-carbaldehyde is O=CC1CC[NH2+]C1.
What is the InChIKey of pyrrolidin-1-ium-3-carbaldehyde?
The InChIKey is KDOLGICVVPEEHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9NO/c7-4-5-1-2-6-3-5/h4-6H,1-3H2/p+1.
What are the key properties of pyrrolidin-1-ium-3-carbaldehyde?
pyrrolidin-1-ium-3-carbaldehyde has a molecular weight of 100.14 g/mol, XLogP of -1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-ium-3-carbaldehyde is sourced from PubChem (CID 163704126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).