ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate

C18H18ClN3O6 — CID 110580638

IUPACethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(Cl)=C(c3ccc([N+](=O)[O-])cc3)C2=O)CC1
InChIInChI=1S/C18H18ClN3O6/c1-2-28-18(25)20-9-7-12(8-10-20)21-16(23)14(15(19)17(21)24)11-3-5-13(6-4-11)22(26)27/h3-6,12H,2,7-10H2,1H3
InChIKeyFLWGTCQJWWDHSX-UHFFFAOYSA-N
MW407.81 g/mol
LogP2.53
Rot. Bonds4

About ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate

ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 110580638) has the molecular formula C18H18ClN3O6 and a molecular weight of 407.81 g/mol. Its IUPAC name is ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
PubChem CID110580638
Molecular FormulaC18H18ClN3O6
Molecular Weight407.81 g/mol
Exact Mass407.09
IUPAC Nameethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(Cl)=C(c3ccc([N+](=O)[O-])cc3)C2=O)CC1
InChIInChI=1S/C18H18ClN3O6/c1-2-28-18(25)20-9-7-12(8-10-20)21-16(23)14(15(19)17(21)24)11-3-5-13(6-4-11)22(26)27/h3-6,12H,2,7-10H2,1H3
InChIKeyFLWGTCQJWWDHSX-UHFFFAOYSA-N
XLogP2.53
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110571712
ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110581690
ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110581425
ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110543056
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 4089047
ethyl 4-[(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691893
ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate
CID 110594032
1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate
CID 6733776
ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111064855

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate (CID 110580638) is ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(Cl)=C(c3ccc([N+](=O)[O-])cc3)C2=O)CC1.
What is the InChIKey of ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is FLWGTCQJWWDHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O6/c1-2-28-18(25)20-9-7-12(8-10-20)21-16(23)14(15(19)17(21)24)11-3-5-13(6-4-11)22(26)27/h3-6,12H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 407.81 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 110580638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).