1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile

C9H14N2O — CID 176610756

IUPAC1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile
SMILESCC(C)C1CC(C#N)N(C=O)C1
InChIInChI=1S/C9H14N2O/c1-7(2)8-3-9(4-10)11(5-8)6-12/h6-9H,3,5H2,1-2H3
InChIKeyXODQIJGVAIXGIZ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.01
Rot. Bonds2

About 1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile

1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile (PubChem CID 176610756) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile
PubChem CID176610756
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile
SMILESCC(C)C1CC(C#N)N(C=O)C1
InChIInChI=1S/C9H14N2O/c1-7(2)8-3-9(4-10)11(5-8)6-12/h6-9H,3,5H2,1-2H3
InChIKeyXODQIJGVAIXGIZ-UHFFFAOYSA-N
XLogP1.01
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-1-formylpiperidine-2-carbonitrile
CID 143240039
4-propan-2-ylcyclohexane-1-carbonitrile
CID 160915372
4-propan-2-ylpiperidine-1-carbaldehyde
CID 45083861
[[(3R,6S)-6-cyano-1-formylpiperidin-3-yl]amino] hydrogen sulfate
CID 137349067
(2R)-4-propan-2-yl-1-prop-2-enoylpiperazine-2-carbonitrile
CID 167020513
3-methyl-6-propan-2-ylazepane-1-carbaldehyde
CID 174874844
2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile
CID 83996109
4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 89449467
(2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 177013008
4-propan-2-ylazepane-1-carbaldehyde
CID 64991796
N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]-2-methylpropanamide
CID 112542922
4-(3-propan-2-ylazetidin-1-yl)benzaldehyde
CID 106913645

Frequently Asked Questions

What is the IUPAC name of 1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile?
The IUPAC name of 1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile (CID 176610756) is 1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile?
The canonical SMILES for 1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile is CC(C)C1CC(C#N)N(C=O)C1.
What is the InChIKey of 1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile?
The InChIKey is XODQIJGVAIXGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(2)8-3-9(4-10)11(5-8)6-12/h6-9H,3,5H2,1-2H3.
What are the key properties of 1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile?
1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile has a molecular weight of 166.22 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyl-4-propan-2-ylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 176610756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).