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

C16H12Cl2N2O6 — CID 8002328

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H12Cl2N2O6/c1-25-13-6-5-9(20(23)24)7-12(13)19-14(21)8-26-16(22)10-3-2-4-11(17)15(10)18/h2-7H,8H2,1H3,(H,19,21)
InChIKeyPZEFUGSWNDVBSQ-UHFFFAOYSA-N
MW399.19 g/mol
LogP3.71
Rot. Bonds6

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

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate (PubChem CID 8002328) has the molecular formula C16H12Cl2N2O6 and a molecular weight of 399.19 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate
PubChem CID8002328
Molecular FormulaC16H12Cl2N2O6
Molecular Weight399.19 g/mol
Exact Mass398.01
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H12Cl2N2O6/c1-25-13-6-5-9(20(23)24)7-12(13)19-14(21)8-26-16(22)10-3-2-4-11(17)15(10)18/h2-7H,8H2,1H3,(H,19,21)
InChIKeyPZEFUGSWNDVBSQ-UHFFFAOYSA-N
XLogP3.71
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229241
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013183
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612605
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413357
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777374

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate (CID 8002328) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate?
The InChIKey is PZEFUGSWNDVBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O6/c1-25-13-6-5-9(20(23)24)7-12(13)19-14(21)8-26-16(22)10-3-2-4-11(17)15(10)18/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate has a molecular weight of 399.19 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate is sourced from PubChem (CID 8002328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).