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

C15H10Cl2N2O5 — CID 2466637

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1Cl)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10Cl2N2O5/c16-9-4-5-13(17)12(6-9)15(21)24-8-14(20)18-10-2-1-3-11(7-10)19(22)23/h1-7H,8H2,(H,18,20)
InChIKeyWQAZLWSKMJYFMK-UHFFFAOYSA-N
MW369.16 g/mol
LogP3.70
Rot. Bonds5

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

[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate (PubChem CID 2466637) has the molecular formula C15H10Cl2N2O5 and a molecular weight of 369.16 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
PubChem CID2466637
Molecular FormulaC15H10Cl2N2O5
Molecular Weight369.16 g/mol
Exact Mass368.00
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1Cl)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10Cl2N2O5/c16-9-4-5-13(17)12(6-9)15(21)24-8-14(20)18-10-2-1-3-11(7-10)19(22)23/h1-7H,8H2,(H,18,20)
InChIKeyWQAZLWSKMJYFMK-UHFFFAOYSA-N
XLogP3.70
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.16
LogP ≤ 53.70
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-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 18288310
[2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2554390
[2-(3-acetamidoanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7722951
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631426
[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 3648997
[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387832
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2,5-dichlorobenzoate
CID 7723007
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862700
[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503635
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633461

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate (CID 2466637) is [2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate is O=C(COC(=O)c1cc(Cl)ccc1Cl)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate?
The InChIKey is WQAZLWSKMJYFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O5/c16-9-4-5-13(17)12(6-9)15(21)24-8-14(20)18-10-2-1-3-11(7-10)19(22)23/h1-7H,8H2,(H,18,20).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate?
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate has a molecular weight of 369.16 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate is sourced from PubChem (CID 2466637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).