[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate

C15H9Cl3N2O5 — CID 7723969

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H9Cl3N2O5/c16-9-1-2-13(20(23)24)12(6-9)19-14(21)7-25-15(22)8-3-10(17)5-11(18)4-8/h1-6H,7H2,(H,19,21)
InChIKeyPJPRISURGNTUOU-UHFFFAOYSA-N
MW403.61 g/mol
LogP4.35
Rot. Bonds5

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate (PubChem CID 7723969) has the molecular formula C15H9Cl3N2O5 and a molecular weight of 403.61 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
PubChem CID7723969
Molecular FormulaC15H9Cl3N2O5
Molecular Weight403.61 g/mol
Exact Mass401.96
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H9Cl3N2O5/c16-9-1-2-13(20(23)24)12(6-9)19-14(21)7-25-15(22)8-3-10(17)5-11(18)4-8/h1-6H,7H2,(H,19,21)
InChIKeyPJPRISURGNTUOU-UHFFFAOYSA-N
XLogP4.35
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16961016
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067592
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763878
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3969674
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510846
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717254
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851974
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4178490

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate (CID 7723969) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate is O=C(COC(=O)c1cc(Cl)cc(Cl)c1)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate?
The InChIKey is PJPRISURGNTUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2O5/c16-9-1-2-13(20(23)24)12(6-9)19-14(21)7-25-15(22)8-3-10(17)5-11(18)4-8/h1-6H,7H2,(H,19,21).
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate has a molecular weight of 403.61 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate is sourced from PubChem (CID 7723969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).