[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate

C15H9Cl4N3O5 — CID 16958541

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H9Cl4N3O5/c1-6(27-15(24)13-12(19)11(18)9(17)5-20-13)14(23)21-10-3-2-7(22(25)26)4-8(10)16/h2-6H,1H3,(H,21,23)
InChIKeyBIRFBEAROGDTTB-UHFFFAOYSA-N
MW453.07 g/mol
LogP4.79
Rot. Bonds5

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 16958541) has the molecular formula C15H9Cl4N3O5 and a molecular weight of 453.07 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID16958541
Molecular FormulaC15H9Cl4N3O5
Molecular Weight453.07 g/mol
Exact Mass450.93
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H9Cl4N3O5/c1-6(27-15(24)13-12(19)11(18)9(17)5-20-13)14(23)21-10-3-2-7(22(25)26)4-8(10)16/h2-6H,1H3,(H,21,23)
InChIKeyBIRFBEAROGDTTB-UHFFFAOYSA-N
XLogP4.79
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.07
LogP ≤ 54.79
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

[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380552
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 9102688
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 55504915
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 41185300
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509014
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 42044882
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 3964783
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (CID 16958541) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is CC(OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is BIRFBEAROGDTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl4N3O5/c1-6(27-15(24)13-12(19)11(18)9(17)5-20-13)14(23)21-10-3-2-7(22(25)26)4-8(10)16/h2-6H,1H3,(H,21,23).
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 453.07 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16958541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).