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

C16H12Cl2N2O5 — CID 40669347

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12Cl2N2O5/c17-11-6-5-10(7-12(11)18)8-16(22)25-9-15(21)19-13-3-1-2-4-14(13)20(23)24/h1-7H,8-9H2,(H,19,21)
InChIKeyAZOVFYUFMQWCFN-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.63
Rot. Bonds6

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

[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate (PubChem CID 40669347) has the molecular formula C16H12Cl2N2O5 and a molecular weight of 383.19 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
PubChem CID40669347
Molecular FormulaC16H12Cl2N2O5
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12Cl2N2O5/c17-11-6-5-10(7-12(11)18)8-16(22)25-9-15(21)19-13-3-1-2-4-14(13)20(23)24/h1-7H,8-9H2,(H,19,21)
InChIKeyAZOVFYUFMQWCFN-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-(2-nitroanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667082
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 5226542
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724950
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724605
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724935
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655698
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 35777918
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
2-(2-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2903228
2-(4-aminophenyl)-N-(2-nitrophenyl)acetamide
CID 43708294
[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228228

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate (CID 40669347) is [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate is O=C(COC(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The InChIKey is AZOVFYUFMQWCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O5/c17-11-6-5-10(7-12(11)18)8-16(22)25-9-15(21)19-13-3-1-2-4-14(13)20(23)24/h1-7H,8-9H2,(H,19,21).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-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-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 40669347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).