[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate

C16H12ClN3O7 — CID 2505075

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O7/c1-9-2-4-11(7-13(9)19(23)24)18-15(21)8-27-16(22)12-5-3-10(17)6-14(12)20(25)26/h2-7H,8H2,1H3,(H,18,21)
InChIKeyFZEQXDMETNGSNL-UHFFFAOYSA-N
MW393.74 g/mol
LogP3.26
Rot. Bonds6

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 2505075) has the molecular formula C16H12ClN3O7 and a molecular weight of 393.74 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID2505075
Molecular FormulaC16H12ClN3O7
Molecular Weight393.74 g/mol
Exact Mass393.04
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O7/c1-9-2-4-11(7-13(9)19(23)24)18-15(21)8-27-16(22)12-5-3-10(17)6-14(12)20(25)26/h2-7H,8H2,1H3,(H,18,21)
InChIKeyFZEQXDMETNGSNL-UHFFFAOYSA-N
XLogP3.26
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.74
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851974
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504665
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531055
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 2505075) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is FZEQXDMETNGSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O7/c1-9-2-4-11(7-13(9)19(23)24)18-15(21)8-27-16(22)12-5-3-10(17)6-14(12)20(25)26/h2-7H,8H2,1H3,(H,18,21).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 393.74 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 2505075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).