3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione

C15H15ClN2O5 — CID 19898156

IUPAC3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione
SMILESCN1CC(C)(C)C(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H15ClN2O5/c1-15(2)7-17(3)14(21)11(13(15)20)12(19)9-5-4-8(16)6-10(9)18(22)23/h4-6,11H,7H2,1-3H3
InChIKeyNTIYSHGGCIRRIQ-UHFFFAOYSA-N
MW338.75 g/mol
LogP2.11
Rot. Bonds3

About 3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione

3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione (PubChem CID 19898156) has the molecular formula C15H15ClN2O5 and a molecular weight of 338.75 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione
PubChem CID19898156
Molecular FormulaC15H15ClN2O5
Molecular Weight338.75 g/mol
Exact Mass338.07
IUPAC Name3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione
SMILESCN1CC(C)(C)C(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H15ClN2O5/c1-15(2)7-17(3)14(21)11(13(15)20)12(19)9-5-4-8(16)6-10(9)18(22)23/h4-6,11H,7H2,1-3H3
InChIKeyNTIYSHGGCIRRIQ-UHFFFAOYSA-N
XLogP2.11
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione
CID 19898214
ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate
CID 19372398
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
CID 4601301
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone
CID 63762424
2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione
CID 54420836
ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 19898289
(5S)-5-(2,5-difluoro-4-nitrobenzoyl)-3,3-dimethyl-4-oxopiperidine-1-carboxylic acid
CID 155227707
(4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione
CID 13101069
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione?
The IUPAC name of 3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione (CID 19898156) is 3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione is CN1CC(C)(C)C(=O)C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1=O.
What is the InChIKey of 3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione?
The InChIKey is NTIYSHGGCIRRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O5/c1-15(2)7-17(3)14(21)11(13(15)20)12(19)9-5-4-8(16)6-10(9)18(22)23/h4-6,11H,7H2,1-3H3.
What are the key properties of 3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione?
3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione has a molecular weight of 338.75 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione is sourced from PubChem (CID 19898156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).