1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile

C10H15N3O — CID 168892956

IUPAC1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile
SMILES[H]/N=C(\CCC)N1CC(C=O)CC1C#N
InChIInChI=1S/C10H15N3O/c1-2-3-10(12)13-6-8(7-14)4-9(13)5-11/h7-9,12H,2-4,6H2,1H3/b12-10+
InChIKeyAYCYKPUMVUKJQC-ZRDIBKRKSA-N
MW193.25 g/mol
LogP1.18
Rot. Bonds3

About 1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile

1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile (PubChem CID 168892956) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile
PubChem CID168892956
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile
SMILES[H]/N=C(\CCC)N1CC(C=O)CC1C#N
InChIInChI=1S/C10H15N3O/c1-2-3-10(12)13-6-8(7-14)4-9(13)5-11/h7-9,12H,2-4,6H2,1H3/b12-10+
InChIKeyAYCYKPUMVUKJQC-ZRDIBKRKSA-N
XLogP1.18
TPSA67.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile?
The IUPAC name of 1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile (CID 168892956) is 1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile?
The canonical SMILES for 1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile is [H]/N=C(\CCC)N1CC(C=O)CC1C#N.
What is the InChIKey of 1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile?
The InChIKey is AYCYKPUMVUKJQC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C10H15N3O/c1-2-3-10(12)13-6-8(7-14)4-9(13)5-11/h7-9,12H,2-4,6H2,1H3/b12-10+.
What are the key properties of 1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile?
1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile has a molecular weight of 193.25 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanimidoyl-4-formylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 168892956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).