[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate

C16H12Cl2N2O5 — CID 7509067

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O5/c1-9-3-2-4-13(20(23)24)15(9)19-14(21)8-25-16(22)10-5-6-11(17)12(18)7-10/h2-7H,8H2,1H3,(H,19,21)
InChIKeyBWGVXDHMJZHZAZ-UHFFFAOYSA-N
MW383.19 g/mol
LogP4.01
Rot. Bonds5

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate (PubChem CID 7509067) has the molecular formula C16H12Cl2N2O5 and a molecular weight of 383.19 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
PubChem CID7509067
Molecular FormulaC16H12Cl2N2O5
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O5/c1-9-3-2-4-13(20(23)24)15(9)19-14(21)8-25-16(22)10-5-6-11(17)12(18)7-10/h2-7H,8H2,1H3,(H,19,21)
InChIKeyBWGVXDHMJZHZAZ-UHFFFAOYSA-N
XLogP4.01
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 54.01
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-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622205
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8764087
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335277
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235581
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502022
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46696968
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837798
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42001667
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 23847407
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759430
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021074

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate (CID 7509067) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate is Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
The InChIKey is BWGVXDHMJZHZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O5/c1-9-3-2-4-13(20(23)24)15(9)19-14(21)8-25-16(22)10-5-6-11(17)12(18)7-10/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate has a molecular weight of 383.19 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 7509067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).