2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile

C11H15ClN2O2 — CID 11032079

IUPAC2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile
SMILESCC(=O)C(C#N)(CCCl)C(=O)N1CCCC1
InChIInChI=1S/C11H15ClN2O2/c1-9(15)11(8-13,4-5-12)10(16)14-6-2-3-7-14/h2-7H2,1H3
InChIKeyNNQHYVLUQMCXMX-UHFFFAOYSA-N
MW242.71 g/mol
LogP1.34
Rot. Bonds4

About 2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile

2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile (PubChem CID 11032079) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile
PubChem CID11032079
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile
SMILESCC(=O)C(C#N)(CCCl)C(=O)N1CCCC1
InChIInChI=1S/C11H15ClN2O2/c1-9(15)11(8-13,4-5-12)10(16)14-6-2-3-7-14/h2-7H2,1H3
InChIKeyNNQHYVLUQMCXMX-UHFFFAOYSA-N
XLogP1.34
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile
CID 10956202
2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanenitrile;ethene
CID 144507445
2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile
CID 83262352
4,4-bis(piperidine-1-carbonyl)heptanedinitrile
CID 13163901
ethene;1-pyrrolidin-1-ylethanone
CID 155736333
2-chloro-N-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 146109017
2,2,3,3-tetrafluoro-1,4-di(piperidin-1-yl)butane-1,4-dione
CID 4999121
2-acetyl-5-chloro-2-methylpentanenitrile
CID 83262143
2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile
CID 4555474
2-cyano-2-ethyl-3-oxobutanoic acid
CID 18464143
propane;1-pyrrolidin-1-ylethanone
CID 143432619
4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile
CID 131042021

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile?
The IUPAC name of 2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile (CID 11032079) is 2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile.
What is the SMILES notation for 2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile?
The canonical SMILES for 2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile is CC(=O)C(C#N)(CCCl)C(=O)N1CCCC1.
What is the InChIKey of 2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile?
The InChIKey is NNQHYVLUQMCXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-9(15)11(8-13,4-5-12)10(16)14-6-2-3-7-14/h2-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile?
2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile has a molecular weight of 242.71 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile is sourced from PubChem (CID 11032079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).