3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile

C15H16N2O2 — CID 74875632

IUPAC3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(C=CC(=O)N2CCCC(O)C2)c1
InChIInChI=1S/C15H16N2O2/c16-10-13-4-1-3-12(9-13)6-7-15(19)17-8-2-5-14(18)11-17/h1,3-4,6-7,9,14,18H,2,5,8,11H2
InChIKeyZZKFPCSTIWAHDD-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.55
Rot. Bonds2

About 3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile

3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 74875632) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID74875632
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(C=CC(=O)N2CCCC(O)C2)c1
InChIInChI=1S/C15H16N2O2/c16-10-13-4-1-3-12(9-13)6-7-15(19)17-8-2-5-14(18)11-17/h1,3-4,6-7,9,14,18H,2,5,8,11H2
InChIKeyZZKFPCSTIWAHDD-UHFFFAOYSA-N
XLogP1.55
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874
(E)-3-(3-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415685
3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 166223257
1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]pyrrolidine-2-carboxamide
CID 166204501
[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate
CID 70287832
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 113290831
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
CID 22077720
3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 166227116
1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 74873981

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile (CID 74875632) is 3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile is N#Cc1cccc(C=CC(=O)N2CCCC(O)C2)c1.
What is the InChIKey of 3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is ZZKFPCSTIWAHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c16-10-13-4-1-3-12(9-13)6-7-15(19)17-8-2-5-14(18)11-17/h1,3-4,6-7,9,14,18H,2,5,8,11H2.
What are the key properties of 3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 74875632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).