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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Related Compounds

4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile
CID 167446415
2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 168892849
1-(7-azabicyclo[2.2.1]heptan-7-yl)butan-1-imine
CID 131000820
1-(8-azabicyclo[3.2.1]octan-8-yl)butan-1-imine
CID 131091705
2-cyano-N-hexanoylaziridine-1-carboxamide
CID 21162018
N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 163373573
(2E)-2-[(1-methylaziridin-2-yl)-(3-oxoprop-1-en-2-ylsulfanyl)methylidene]pentanenitrile
CID 163952643
1-(3,4-dimethylpiperazin-1-yl)butan-1-imine
CID 63603592
N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide
CID 167445894
N-benzylacetamide;N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]formamide;2,2-dimethylpropane;N-methylaniline
CID 166487907
1-butanimidoyl-N,N,4-trimethylpyrrolidin-3-amine
CID 81474414
N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-(difluoromethoxy)-N-methyl-1H-indole-2-carboxamide
CID 167075610

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).