[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C21H20ClN3O6 — CID 55380391

IUPAC[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H20ClN3O6/c1-13(20(27)23-18-11-16(25(29)30)8-9-17(18)22)31-21(28)15-6-4-14(5-7-15)12-24-10-2-3-19(24)26/h4-9,11,13H,2-3,10,12H2,1H3,(H,23,27)
InChIKeyOAZGUVCYRNUOPJ-UHFFFAOYSA-N
MW445.86 g/mol
LogP3.55
Rot. Bonds7

About [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 55380391) has the molecular formula C21H20ClN3O6 and a molecular weight of 445.86 g/mol. Its IUPAC name is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID55380391
Molecular FormulaC21H20ClN3O6
Molecular Weight445.86 g/mol
Exact Mass445.10
IUPAC Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H20ClN3O6/c1-13(20(27)23-18-11-16(25(29)30)8-9-17(18)22)31-21(28)15-6-4-14(5-7-15)12-24-10-2-3-19(24)26/h4-9,11,13H,2-3,10,12H2,1H3,(H,23,27)
InChIKeyOAZGUVCYRNUOPJ-UHFFFAOYSA-N
XLogP3.55
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 53.55
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

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 46818787
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 45352576
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 30811947
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 18229686
[1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 46625675
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
CID 32975939
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 55424748
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2632962
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 5114611
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55422772
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380243

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 55380391) is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is CC(OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is OAZGUVCYRNUOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6/c1-13(20(27)23-18-11-16(25(29)30)8-9-17(18)22)31-21(28)15-6-4-14(5-7-15)12-24-10-2-3-19(24)26/h4-9,11,13H,2-3,10,12H2,1H3,(H,23,27).
What are the key properties of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 445.86 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 55380391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).