(3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile

C13H16IN3 — CID 171307003

IUPAC(3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1cccc(I)c1)N1CCNCC1
InChIInChI=1S/C13H16IN3/c14-12-3-1-2-11(10-12)13(4-5-15)17-8-6-16-7-9-17/h1-3,10,13,16H,4,6-9H2/t13-/m1/s1
InChIKeyHQNWXDOFFPRRNN-CYBMUJFWSA-N
MW341.20 g/mol
LogP2.15
Rot. Bonds3

About (3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile

(3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171307003) has the molecular formula C13H16IN3 and a molecular weight of 341.20 g/mol. Its IUPAC name is (3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171307003
Molecular FormulaC13H16IN3
Molecular Weight341.20 g/mol
Exact Mass341.04
IUPAC Name(3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1cccc(I)c1)N1CCNCC1
InChIInChI=1S/C13H16IN3/c14-12-3-1-2-11(10-12)13(4-5-15)17-8-6-16-7-9-17/h1-3,10,13,16H,4,6-9H2/t13-/m1/s1
InChIKeyHQNWXDOFFPRRNN-CYBMUJFWSA-N
XLogP2.15
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305866
(3R)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306611
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
1-[(1S)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine
CID 171166769
1-[(1R)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303909
1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine
CID 171280724
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
(3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307111
(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306693
(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306575

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile (CID 171307003) is (3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile is N#CC[C@H](c1cccc(I)c1)N1CCNCC1.
What is the InChIKey of (3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is HQNWXDOFFPRRNN-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16IN3/c14-12-3-1-2-11(10-12)13(4-5-15)17-8-6-16-7-9-17/h1-3,10,13,16H,4,6-9H2/t13-/m1/s1.
What are the key properties of (3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 341.20 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171307003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).