3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride

C15H15Cl3N2O2 — CID 74089696

IUPAC3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride
SMILESCl.N#CC(=Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCCCC1
InChIInChI=1S/C15H14Cl2N2O2.ClH/c16-12-7-10(8-13(17)14(12)20)6-11(9-18)15(21)19-4-2-1-3-5-19;/h6-8,20H,1-5H2;1H
InChIKeyGHSSMYVFJYDLBY-UHFFFAOYSA-N
MW361.66 g/mol
LogP4.04
Rot. Bonds2

About 3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride

3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride (PubChem CID 74089696) has the molecular formula C15H15Cl3N2O2 and a molecular weight of 361.66 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride
PubChem CID74089696
Molecular FormulaC15H15Cl3N2O2
Molecular Weight361.66 g/mol
Exact Mass360.02
IUPAC Name3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride
SMILESCl.N#CC(=Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCCCC1
InChIInChI=1S/C15H14Cl2N2O2.ClH/c16-12-7-10(8-13(17)14(12)20)6-11(9-18)15(21)19-4-2-1-3-5-19;/h6-8,20H,1-5H2;1H
InChIKeyGHSSMYVFJYDLBY-UHFFFAOYSA-N
XLogP4.04
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.66
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 1492704
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 9341037
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 1277844
ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate
CID 126372755
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
(E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 35550966
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126376555
3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 123942612
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride?
The IUPAC name of 3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride (CID 74089696) is 3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride.
What is the SMILES notation for 3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride?
The canonical SMILES for 3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride is Cl.N#CC(=Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCCCC1.
What is the InChIKey of 3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride?
The InChIKey is GHSSMYVFJYDLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2.ClH/c16-12-7-10(8-13(17)14(12)20)6-11(9-18)15(21)19-4-2-1-3-5-19;/h6-8,20H,1-5H2;1H.
What are the key properties of 3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride?
3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride has a molecular weight of 361.66 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 74089696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).