2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile

C13H20N2O2 — CID 18331163

IUPAC2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1CC#N
InChIInChI=1S/C13H20N2O2/c1-4-13(2,3)11(16)12(17)15-9-5-6-10(15)7-8-14/h10H,4-7,9H2,1-3H3
InChIKeyBXEGNRMIFPVGMW-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.90
Rot. Bonds4

About 2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile

2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile (PubChem CID 18331163) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile
PubChem CID18331163
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1CC#N
InChIInChI=1S/C13H20N2O2/c1-4-13(2,3)11(16)12(17)15-9-5-6-10(15)7-8-14/h10H,4-7,9H2,1-3H3
InChIKeyBXEGNRMIFPVGMW-UHFFFAOYSA-N
XLogP1.90
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile (CID 18331163) is 2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile is CCC(C)(C)C(=O)C(=O)N1CCCC1CC#N.
What is the InChIKey of 2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile?
The InChIKey is BXEGNRMIFPVGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-13(2,3)11(16)12(17)15-9-5-6-10(15)7-8-14/h10H,4-7,9H2,1-3H3.
What are the key properties of 2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile?
2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile has a molecular weight of 236.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 18331163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).