[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

C15H10Cl3N3O5 — CID 51466786

IUPAC[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESC[C@@H](OC(=O)c1nc(Cl)ccc1Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H10Cl3N3O5/c1-7(26-15(23)13-10(17)4-5-12(18)20-13)14(22)19-11-6-8(21(24)25)2-3-9(11)16/h2-7H,1H3,(H,19,22)/t7-/m1/s1
InChIKeyJXWAUSWNEPZMHK-SSDOTTSWSA-N
MW418.62 g/mol
LogP4.13
Rot. Bonds5

About [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 51466786) has the molecular formula C15H10Cl3N3O5 and a molecular weight of 418.62 g/mol. Its IUPAC name is [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
PubChem CID51466786
Molecular FormulaC15H10Cl3N3O5
Molecular Weight418.62 g/mol
Exact Mass416.97
IUPAC Name[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESC[C@@H](OC(=O)c1nc(Cl)ccc1Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H10Cl3N3O5/c1-7(26-15(23)13-10(17)4-5-12(18)20-13)14(22)19-11-6-8(21(24)25)2-3-9(11)16/h2-7H,1H3,(H,19,22)/t7-/m1/s1
InChIKeyJXWAUSWNEPZMHK-SSDOTTSWSA-N
XLogP4.13
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(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
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518670
[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] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523746
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 46627218
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 7351860
[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] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4527386

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (CID 51466786) is [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is C[C@@H](OC(=O)c1nc(Cl)ccc1Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is JXWAUSWNEPZMHK-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H10Cl3N3O5/c1-7(26-15(23)13-10(17)4-5-12(18)20-13)14(22)19-11-6-8(21(24)25)2-3-9(11)16/h2-7H,1H3,(H,19,22)/t7-/m1/s1.
What are the key properties of [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 418.62 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 51466786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).