3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile

C13H20N4O — CID 87903209

IUPAC3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile
SMILESCC(C)N1CCNC(N2CCC(=C=O)C2C#N)C1
InChIInChI=1S/C13H20N4O/c1-10(2)16-6-4-15-13(8-16)17-5-3-11(9-18)12(17)7-14/h10,12-13,15H,3-6,8H2,1-2H3
InChIKeyUAFMFOPTRKPOOV-UHFFFAOYSA-N
MW248.33 g/mol
LogP-0.02
Rot. Bonds2

About 3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile

3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile (PubChem CID 87903209) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile
PubChem CID87903209
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile
SMILESCC(C)N1CCNC(N2CCC(=C=O)C2C#N)C1
InChIInChI=1S/C13H20N4O/c1-10(2)16-6-4-15-13(8-16)17-5-3-11(9-18)12(17)7-14/h10,12-13,15H,3-6,8H2,1-2H3
InChIKeyUAFMFOPTRKPOOV-UHFFFAOYSA-N
XLogP-0.02
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile?
The IUPAC name of 3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile (CID 87903209) is 3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile is CC(C)N1CCNC(N2CCC(=C=O)C2C#N)C1.
What is the InChIKey of 3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile?
The InChIKey is UAFMFOPTRKPOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-10(2)16-6-4-15-13(8-16)17-5-3-11(9-18)12(17)7-14/h10,12-13,15H,3-6,8H2,1-2H3.
What are the key properties of 3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile?
3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile has a molecular weight of 248.33 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxomethylidene)-1-(4-propan-2-ylpiperazin-2-yl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 87903209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).