[2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate

C16H12Cl2N2O5 — CID 2554390

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(Cl)cc1Cl)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12Cl2N2O5/c17-11-5-4-10(14(18)7-11)6-16(22)25-9-15(21)19-12-2-1-3-13(8-12)20(23)24/h1-5,7-8H,6,9H2,(H,19,21)
InChIKeySHRKQXNTQBWYBB-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.63
Rot. Bonds6

About [2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate

[2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate (PubChem CID 2554390) has the molecular formula C16H12Cl2N2O5 and a molecular weight of 383.19 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
PubChem CID2554390
Molecular FormulaC16H12Cl2N2O5
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(Cl)cc1Cl)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12Cl2N2O5/c17-11-5-4-10(14(18)7-11)6-16(22)25-9-15(21)19-12-2-1-3-13(8-12)20(23)24/h1-5,7-8H,6,9H2,(H,19,21)
InChIKeySHRKQXNTQBWYBB-UHFFFAOYSA-N
XLogP3.63
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.63
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-(2-chlorophenyl)acetate
CID 8633461
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2387589
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862700
(3-nitrophenyl)methyl 2-(2,4-dichlorophenyl)acetate
CID 4165580
[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 18288310
1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-nitrophenyl)urea
CID 3741055
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133424
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
[2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8535299
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770548
N-(3-nitrophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 1311598

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate (CID 2554390) is [2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate is O=C(COC(=O)Cc1ccc(Cl)cc1Cl)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate?
The InChIKey is SHRKQXNTQBWYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O5/c17-11-5-4-10(14(18)7-11)6-16(22)25-9-15(21)19-12-2-1-3-13(8-12)20(23)24/h1-5,7-8H,6,9H2,(H,19,21).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate?
[2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate has a molecular weight of 383.19 g/mol, XLogP of 3.63, 6 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-(2,4-dichlorophenyl)acetate is sourced from PubChem (CID 2554390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).