[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate

C21H17ClN4O6 — CID 5114611

IUPAC[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESCC(OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H17ClN4O6/c1-13(20(28)23-18-11-15(26(30)31)7-8-16(18)22)32-21(29)17-9-10-19(27)25(24-17)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,23,28)
InChIKeyDKRAEHZCNDXAOM-UHFFFAOYSA-N
MW456.84 g/mol
LogP3.04
Rot. Bonds7

About [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate (PubChem CID 5114611) has the molecular formula C21H17ClN4O6 and a molecular weight of 456.84 g/mol. Its IUPAC name is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
PubChem CID5114611
Molecular FormulaC21H17ClN4O6
Molecular Weight456.84 g/mol
Exact Mass456.08
IUPAC Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESCC(OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H17ClN4O6/c1-13(20(28)23-18-11-15(26(30)31)7-8-16(18)22)32-21(29)17-9-10-19(27)25(24-17)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,23,28)
InChIKeyDKRAEHZCNDXAOM-UHFFFAOYSA-N
XLogP3.04
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.84
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyltriazole-4-carboxylate
CID 55517290
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 4238793
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3573339
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 45352576
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380391
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2103722
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42972197
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515304
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55318526
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate (CID 5114611) is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate is CC(OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The InChIKey is DKRAEHZCNDXAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O6/c1-13(20(28)23-18-11-15(26(30)31)7-8-16(18)22)32-21(29)17-9-10-19(27)25(24-17)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,23,28).
What are the key properties of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate?
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate has a molecular weight of 456.84 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 5114611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).