3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile

C15H15BrN2O2 — CID 125449567

IUPAC3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
SMILESCc1cc(N2CCC[C@H](C(=O)CC#N)C2=O)ccc1Br
InChIInChI=1S/C15H15BrN2O2/c1-10-9-11(4-5-13(10)16)18-8-2-3-12(15(18)20)14(19)6-7-17/h4-5,9,12H,2-3,6,8H2,1H3/t12-/m1/s1
InChIKeyDREPOYGLJXHEBV-GFCCVEGCSA-N
MW335.20 g/mol
LogP2.98
Rot. Bonds3

About 3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile

3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile (PubChem CID 125449567) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
PubChem CID125449567
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
SMILESCc1cc(N2CCC[C@H](C(=O)CC#N)C2=O)ccc1Br
InChIInChI=1S/C15H15BrN2O2/c1-10-9-11(4-5-13(10)16)18-8-2-3-12(15(18)20)14(19)6-7-17/h4-5,9,12H,2-3,6,8H2,1H3/t12-/m1/s1
InChIKeyDREPOYGLJXHEBV-GFCCVEGCSA-N
XLogP2.98
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449257
3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449544
3-[(3R)-1-(2,6-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125450346
3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449452
3-[(3R)-1-(2-chloro-3-fluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449953
2-(4-bromo-3-methylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944757
(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
CID 125450927
(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one
CID 125450742
3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
CID 117010516
(3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 124694739
ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate
CID 167483271
(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
CID 125449248

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile (CID 125449567) is 3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile is Cc1cc(N2CCC[C@H](C(=O)CC#N)C2=O)ccc1Br.
What is the InChIKey of 3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
The InChIKey is DREPOYGLJXHEBV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-10-9-11(4-5-13(10)16)18-8-2-3-12(15(18)20)14(19)6-7-17/h4-5,9,12H,2-3,6,8H2,1H3/t12-/m1/s1.
What are the key properties of 3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile?
3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile has a molecular weight of 335.20 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(4-bromo-3-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile is sourced from PubChem (CID 125449567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).