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

C12H17ClN2O2 — CID 10956202

IUPAC2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile
SMILESCC(=O)C(C#N)(CCCl)C(=O)N1CCCCC1
InChIInChI=1S/C12H17ClN2O2/c1-10(16)12(9-14,5-6-13)11(17)15-7-3-2-4-8-15/h2-8H2,1H3
InChIKeyFPXBCQUPRICTCK-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.73
Rot. Bonds4

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

2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile (PubChem CID 10956202) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile
PubChem CID10956202
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile
SMILESCC(=O)C(C#N)(CCCl)C(=O)N1CCCCC1
InChIInChI=1S/C12H17ClN2O2/c1-10(16)12(9-14,5-6-13)11(17)15-7-3-2-4-8-15/h2-8H2,1H3
InChIKeyFPXBCQUPRICTCK-UHFFFAOYSA-N
XLogP1.73
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.73
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'}

Analyze 2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chloroethyl)-3-oxo-2-(pyrrolidine-1-carbonyl)butanenitrile
CID 11032079
2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanenitrile;ethene
CID 144507445
4,4-bis(piperidine-1-carbonyl)heptanedinitrile
CID 13163901
2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile
CID 83262352
2,2,3,3-tetrafluoro-1,4-di(piperidin-1-yl)butane-1,4-dione
CID 4999121
2,2-bis[2-(azepan-1-yl)-2-oxoethyl]propanedinitrile
CID 4555474
1-(azepan-1-yl)-2,2-dimethylbutan-1-one
CID 4631423
2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
CID 114291464
ethene;1-pyrrolidin-1-ylethanone
CID 155736333
(1-cyano-1-hydroxyethyl) piperidine-1-carboxylate
CID 156636524
2-chloro-N-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 146109017
2-acetyl-5-chloro-2-methylpentanenitrile
CID 83262143

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile?
The IUPAC name of 2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile (CID 10956202) is 2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile.
What is the SMILES notation for 2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile?
The canonical SMILES for 2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile is CC(=O)C(C#N)(CCCl)C(=O)N1CCCCC1.
What is the InChIKey of 2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile?
The InChIKey is FPXBCQUPRICTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-10(16)12(9-14,5-6-13)11(17)15-7-3-2-4-8-15/h2-8H2,1H3.
What are the key properties of 2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile?
2-(2-chloroethyl)-3-oxo-2-(piperidine-1-carbonyl)butanenitrile has a molecular weight of 256.73 g/mol, XLogP of 1.73, 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-(piperidine-1-carbonyl)butanenitrile is sourced from PubChem (CID 10956202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).