(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile

C15H15BrN2O2 — CID 1492704

IUPAC(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c(Br)c1)C(=O)N1CCCCC1
InChIInChI=1S/C15H15BrN2O2/c16-13-9-11(4-5-14(13)19)8-12(10-17)15(20)18-6-2-1-3-7-18/h4-5,8-9,19H,1-3,6-7H2/b12-8+
InChIKeyRUGLWSUELHHMAY-XYOKQWHBSA-N
MW335.20 g/mol
LogP3.07
Rot. Bonds2

About (E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile

(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 1492704) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID1492704
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c(Br)c1)C(=O)N1CCCCC1
InChIInChI=1S/C15H15BrN2O2/c16-13-9-11(4-5-14(13)19)8-12(10-17)15(20)18-6-2-1-3-7-18/h4-5,8-9,19H,1-3,6-7H2/b12-8+
InChIKeyRUGLWSUELHHMAY-XYOKQWHBSA-N
XLogP3.07
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.07
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'}

Analyze (E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile 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

3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride
CID 74089696
(E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 71250195
(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2378185
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)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
CID 21381885
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749
3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333678
3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 1492704) is (E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C\c1ccc(O)c(Br)c1)C(=O)N1CCCCC1.
What is the InChIKey of (E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is RUGLWSUELHHMAY-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c16-13-9-11(4-5-14(13)19)8-12(10-17)15(20)18-6-2-1-3-7-18/h4-5,8-9,19H,1-3,6-7H2/b12-8+.
What are the key properties of (E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 335.20 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 1492704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).