3-(2-chloroethyl)piperidine-3-carbonitrile

C8H13ClN2 — CID 130516941

IUPAC3-(2-chloroethyl)piperidine-3-carbonitrile
SMILESN#CC1(CCCl)CCCNC1
InChIInChI=1S/C8H13ClN2/c9-4-3-8(6-10)2-1-5-11-7-8/h11H,1-5,7H2
InChIKeyXBBUNDYFHASITC-UHFFFAOYSA-N
MW172.66 g/mol
LogP1.51
Rot. Bonds2

About 3-(2-chloroethyl)piperidine-3-carbonitrile

3-(2-chloroethyl)piperidine-3-carbonitrile (PubChem CID 130516941) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 3-(2-chloroethyl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name3-(2-chloroethyl)piperidine-3-carbonitrile
PubChem CID130516941
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name3-(2-chloroethyl)piperidine-3-carbonitrile
SMILESN#CC1(CCCl)CCCNC1
InChIInChI=1S/C8H13ClN2/c9-4-3-8(6-10)2-1-5-11-7-8/h11H,1-5,7H2
InChIKeyXBBUNDYFHASITC-UHFFFAOYSA-N
XLogP1.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobutyl)cyclohexane-1-carbonitrile
CID 165451410
3-aminopiperidine-3-carbonitrile
CID 79303333
1-(piperazin-1-ylmethyl)cyclopentane-1-carbonitrile
CID 82505181
1-ethylcyclopentane-1-carbonitrile
CID 12859571
1-(2-hydroxyethyl)cycloheptane-1-carbonitrile
CID 130514134
3-(cyclopropylamino)piperidine-3-carbonitrile
CID 79308453
4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile
CID 130516872
2-[(3S)-3-methylpiperidin-3-yl]acetonitrile;hydrochloride
CID 175981962
1-(piperazin-1-ylmethyl)cyclobutane-1-carbonitrile
CID 82503705
3-methylsulfonylpiperidine-3-carbonitrile
CID 169170088
1-(4-piperazin-1-ylbutyl)cyclobutane-1-carbonitrile
CID 165456483
(1-cyanocyclohexyl)methanesulfinyl chloride
CID 165452705

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)piperidine-3-carbonitrile?
The IUPAC name of 3-(2-chloroethyl)piperidine-3-carbonitrile (CID 130516941) is 3-(2-chloroethyl)piperidine-3-carbonitrile.
What is the SMILES notation for 3-(2-chloroethyl)piperidine-3-carbonitrile?
The canonical SMILES for 3-(2-chloroethyl)piperidine-3-carbonitrile is N#CC1(CCCl)CCCNC1.
What is the InChIKey of 3-(2-chloroethyl)piperidine-3-carbonitrile?
The InChIKey is XBBUNDYFHASITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c9-4-3-8(6-10)2-1-5-11-7-8/h11H,1-5,7H2.
What are the key properties of 3-(2-chloroethyl)piperidine-3-carbonitrile?
3-(2-chloroethyl)piperidine-3-carbonitrile has a molecular weight of 172.66 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)piperidine-3-carbonitrile is sourced from PubChem (CID 130516941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).