3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione

C14H12Cl2N2O5 — CID 19898159

IUPAC3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione
SMILESCC1(C)CC(=O)C(C(=O)c2cc(Cl)c(Cl)cc2[N+](=O)[O-])C(=O)N1
InChIInChI=1S/C14H12Cl2N2O5/c1-14(2)5-10(19)11(13(21)17-14)12(20)6-3-7(15)8(16)4-9(6)18(22)23/h3-4,11H,5H2,1-2H3,(H,17,21)
InChIKeyWCGUZOZOIKRLSB-UHFFFAOYSA-N
MW359.17 g/mol
LogP2.57
Rot. Bonds3

About 3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione

3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione (PubChem CID 19898159) has the molecular formula C14H12Cl2N2O5 and a molecular weight of 359.17 g/mol. Its IUPAC name is 3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione.

Molecular Properties

Compound Name3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione
PubChem CID19898159
Molecular FormulaC14H12Cl2N2O5
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Name3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione
SMILESCC1(C)CC(=O)C(C(=O)c2cc(Cl)c(Cl)cc2[N+](=O)[O-])C(=O)N1
InChIInChI=1S/C14H12Cl2N2O5/c1-14(2)5-10(19)11(13(21)17-14)12(20)6-3-7(15)8(16)4-9(6)18(22)23/h3-4,11H,5H2,1-2H3,(H,17,21)
InChIKeyWCGUZOZOIKRLSB-UHFFFAOYSA-N
XLogP2.57
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.57
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione?
The IUPAC name of 3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione (CID 19898159) is 3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione.
What is the SMILES notation for 3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione?
The canonical SMILES for 3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione is CC1(C)CC(=O)C(C(=O)c2cc(Cl)c(Cl)cc2[N+](=O)[O-])C(=O)N1.
What is the InChIKey of 3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione?
The InChIKey is WCGUZOZOIKRLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O5/c1-14(2)5-10(19)11(13(21)17-14)12(20)6-3-7(15)8(16)4-9(6)18(22)23/h3-4,11H,5H2,1-2H3,(H,17,21).
What are the key properties of 3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione?
3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione has a molecular weight of 359.17 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dichloro-2-nitrobenzoyl)-6,6-dimethylpiperidine-2,4-dione is sourced from PubChem (CID 19898159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).