N-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide

C20H19Cl2N3O5 — CID 46406182

IUPACN-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1Cl)C1CCCN1Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C20H19Cl2N3O5/c21-14-3-4-16(22)17(8-14)23-20(26)18-2-1-5-24(18)9-12-6-15(25(27)28)7-13-10-29-11-30-19(12)13/h3-4,6-8,18H,1-2,5,9-11H2,(H,23,26)
InChIKeyHBNNLMDPUGUQCW-UHFFFAOYSA-N
MW452.29 g/mol
LogP4.37
Rot. Bonds5

About N-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide

N-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 46406182) has the molecular formula C20H19Cl2N3O5 and a molecular weight of 452.29 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID46406182
Molecular FormulaC20H19Cl2N3O5
Molecular Weight452.29 g/mol
Exact Mass451.07
IUPAC NameN-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1Cl)C1CCCN1Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C20H19Cl2N3O5/c21-14-3-4-16(22)17(8-14)23-20(26)18-2-1-5-24(18)9-12-6-15(25(27)28)7-13-10-29-11-30-19(12)13/h3-4,6-8,18H,1-2,5,9-11H2,(H,23,26)
InChIKeyHBNNLMDPUGUQCW-UHFFFAOYSA-N
XLogP4.37
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 54.37
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(2,5-dichlorophenyl)-1-[2-hydroxy-3-(3-nitrophenoxy)propyl]pyrrolidine-2-carboxamide
CID 46405930
8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612
N-(2,5-dichlorophenyl)-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 46406120
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 43169162
N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide
CID 33103415
(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 51565111
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
N-(5-chloro-2-hydroxyphenyl)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 112841794
tert-butyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetate
CID 46406204
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2412523
1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
CID 8591046
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2122720

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide (CID 46406182) is N-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide is O=C(Nc1cc(Cl)ccc1Cl)C1CCCN1Cc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of N-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is HBNNLMDPUGUQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O5/c21-14-3-4-16(22)17(8-14)23-20(26)18-2-1-5-24(18)9-12-6-15(25(27)28)7-13-10-29-11-30-19(12)13/h3-4,6-8,18H,1-2,5,9-11H2,(H,23,26).
What are the key properties of N-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide?
N-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 452.29 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46406182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).