4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile

C9H13ClN2 — CID 130516872

IUPAC4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile
SMILESN#CC1(C/C=C/Cl)CCNCC1
InChIInChI=1S/C9H13ClN2/c10-5-1-2-9(8-11)3-6-12-7-4-9/h1,5,12H,2-4,6-7H2/b5-1+
InChIKeyMVSNHCMQGBAHOJ-ORCRQEGFSA-N
MW184.67 g/mol
LogP2.02
Rot. Bonds2

About 4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile

4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile (PubChem CID 130516872) has the molecular formula C9H13ClN2 and a molecular weight of 184.67 g/mol. Its IUPAC name is 4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile
PubChem CID130516872
Molecular FormulaC9H13ClN2
Molecular Weight184.67 g/mol
Exact Mass184.08
IUPAC Name4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile
SMILESN#CC1(C/C=C/Cl)CCNCC1
InChIInChI=1S/C9H13ClN2/c10-5-1-2-9(8-11)3-6-12-7-4-9/h1,5,12H,2-4,6-7H2/b5-1+
InChIKeyMVSNHCMQGBAHOJ-ORCRQEGFSA-N
XLogP2.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethylpiperidine-4-carbonitrile;hydrochloride
CID 75531112
4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile;hydrochloride
CID 140766672
4-(2-methylidenebutyl)piperidine-4-carbonitrile
CID 130516853
4-[(2-chlorophenyl)methyl]piperidine-4-carbonitrile;hydrochloride
CID 140766669
3-(2-chloroethyl)piperidine-3-carbonitrile
CID 130516941
4-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carbonitrile;hydrochloride
CID 155344158
4-[(2-fluorophenyl)methyl]piperidine-4-carbonitrile;hydrochloride
CID 167993690
4-(2-amino-2-phenylethyl)piperidine-4-carbonitrile
CID 67086793
1-(piperazin-1-ylmethyl)cyclobutane-1-carbonitrile
CID 82503705
1-(piperazin-1-ylmethyl)cyclopentane-1-carbonitrile
CID 82505181
4-prop-2-enylthiane-4-carbonitrile
CID 130135609
ethane;(3S)-3-methylpyrrolidine-3-carbonitrile
CID 172607347

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile?
The IUPAC name of 4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile (CID 130516872) is 4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile is N#CC1(C/C=C/Cl)CCNCC1.
What is the InChIKey of 4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile?
The InChIKey is MVSNHCMQGBAHOJ-ORCRQEGFSA-N. The full InChI is InChI=1S/C9H13ClN2/c10-5-1-2-9(8-11)3-6-12-7-4-9/h1,5,12H,2-4,6-7H2/b5-1+.
What are the key properties of 4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile?
4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile has a molecular weight of 184.67 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-chloroprop-2-enyl]piperidine-4-carbonitrile is sourced from PubChem (CID 130516872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).