[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate

C15H9Cl3N2O5 — CID 7851974

IUPAC[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H9Cl3N2O5/c16-8-2-4-11(18)12(5-8)19-14(21)7-25-15(22)10-3-1-9(17)6-13(10)20(23)24/h1-6H,7H2,(H,19,21)
InChIKeyNBTXOGBHQFYLNX-UHFFFAOYSA-N
MW403.61 g/mol
LogP4.35
Rot. Bonds5

About [2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate

[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 7851974) has the molecular formula C15H9Cl3N2O5 and a molecular weight of 403.61 g/mol. Its IUPAC name is [2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID7851974
Molecular FormulaC15H9Cl3N2O5
Molecular Weight403.61 g/mol
Exact Mass401.96
IUPAC Name[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H9Cl3N2O5/c16-8-2-4-11(18)12(5-8)19-14(21)7-25-15(22)10-3-1-9(17)6-13(10)20(23)24/h1-6H,7H2,(H,19,21)
InChIKeyNBTXOGBHQFYLNX-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-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763878
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864641
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723969
[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504665

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 7851974) is [2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is NBTXOGBHQFYLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2O5/c16-8-2-4-11(18)12(5-8)19-14(21)7-25-15(22)10-3-1-9(17)6-13(10)20(23)24/h1-6H,7H2,(H,19,21).
What are the key properties of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate 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-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 7851974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).