1-formylpyrrolidine-3-carbonitrile

C6H8N2O — CID 87315221

IUPAC1-formylpyrrolidine-3-carbonitrile
SMILESN#CC1CCN(C=O)C1
InChIInChI=1S/C6H8N2O/c7-3-6-1-2-8(4-6)5-9/h5-6H,1-2,4H2
InChIKeyPALSDOUSLKKPTM-UHFFFAOYSA-N
MW124.14 g/mol
LogP-0.01
Rot. Bonds1

About 1-formylpyrrolidine-3-carbonitrile

1-formylpyrrolidine-3-carbonitrile (PubChem CID 87315221) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1-formylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-formylpyrrolidine-3-carbonitrile
PubChem CID87315221
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1-formylpyrrolidine-3-carbonitrile
SMILESN#CC1CCN(C=O)C1
InChIInChI=1S/C6H8N2O/c7-3-6-1-2-8(4-6)5-9/h5-6H,1-2,4H2
InChIKeyPALSDOUSLKKPTM-UHFFFAOYSA-N
XLogP-0.01
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 5-0.01
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 1-formylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-formylpyrrolidine-3-carbonitrile (CID 87315221) is 1-formylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-formylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-formylpyrrolidine-3-carbonitrile is N#CC1CCN(C=O)C1.
What is the InChIKey of 1-formylpyrrolidine-3-carbonitrile?
The InChIKey is PALSDOUSLKKPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c7-3-6-1-2-8(4-6)5-9/h5-6H,1-2,4H2.
What are the key properties of 1-formylpyrrolidine-3-carbonitrile?
1-formylpyrrolidine-3-carbonitrile has a molecular weight of 124.14 g/mol, XLogP of -0.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 87315221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).