2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile

C10H15ClN2O — CID 168686835

IUPAC2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile
SMILESCC(C)C(C)(C#N)N1CC(Cl)CC1=O
InChIInChI=1S/C10H15ClN2O/c1-7(2)10(3,6-12)13-5-8(11)4-9(13)14/h7-8H,4-5H2,1-3H3
InChIKeyLEUYBAYGCMFJDC-UHFFFAOYSA-N
MW214.70 g/mol
LogP1.76
Rot. Bonds2

About 2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile

2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile (PubChem CID 168686835) has the molecular formula C10H15ClN2O and a molecular weight of 214.70 g/mol. Its IUPAC name is 2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile.

Molecular Properties

Compound Name2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile
PubChem CID168686835
Molecular FormulaC10H15ClN2O
Molecular Weight214.70 g/mol
Exact Mass214.09
IUPAC Name2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile
SMILESCC(C)C(C)(C#N)N1CC(Cl)CC1=O
InChIInChI=1S/C10H15ClN2O/c1-7(2)10(3,6-12)13-5-8(11)4-9(13)14/h7-8H,4-5H2,1-3H3
InChIKeyLEUYBAYGCMFJDC-UHFFFAOYSA-N
XLogP1.76
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.70
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile?
The IUPAC name of 2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile (CID 168686835) is 2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile.
What is the SMILES notation for 2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile?
The canonical SMILES for 2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile is CC(C)C(C)(C#N)N1CC(Cl)CC1=O.
What is the InChIKey of 2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile?
The InChIKey is LEUYBAYGCMFJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O/c1-7(2)10(3,6-12)13-5-8(11)4-9(13)14/h7-8H,4-5H2,1-3H3.
What are the key properties of 2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile?
2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile has a molecular weight of 214.70 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-oxopyrrolidin-1-yl)-2,3-dimethylbutanenitrile is sourced from PubChem (CID 168686835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).