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

C16H12Cl2N2O5 — CID 2488818

IUPAC[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCc1c(NC(=O)COC(=O)c2c(Cl)cccc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12Cl2N2O5/c1-9-12(6-3-7-13(9)20(23)24)19-14(21)8-25-16(22)15-10(17)4-2-5-11(15)18/h2-7H,8H2,1H3,(H,19,21)
InChIKeyAHGXAXOPKQGWJI-UHFFFAOYSA-N
MW383.19 g/mol
LogP4.01
Rot. Bonds5

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

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate (PubChem CID 2488818) has the molecular formula C16H12Cl2N2O5 and a molecular weight of 383.19 g/mol. Its IUPAC name is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
PubChem CID2488818
Molecular FormulaC16H12Cl2N2O5
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCc1c(NC(=O)COC(=O)c2c(Cl)cccc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12Cl2N2O5/c1-9-12(6-3-7-13(9)20(23)24)19-14(21)8-25-16(22)15-10(17)4-2-5-11(15)18/h2-7H,8H2,1H3,(H,19,21)
InChIKeyAHGXAXOPKQGWJI-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-methyl-3-nitroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35968556
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578045
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992380
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30475432
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305819
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528009
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2556896
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561767
2-(2-methoxyethoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 103606726
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533861
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335306

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate?
The IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate (CID 2488818) is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate?
The canonical SMILES for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate is Cc1c(NC(=O)COC(=O)c2c(Cl)cccc2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate?
The InChIKey is AHGXAXOPKQGWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O5/c1-9-12(6-3-7-13(9)20(23)24)19-14(21)8-25-16(22)15-10(17)4-2-5-11(15)18/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate?
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-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-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 2488818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).