[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate

C16H12ClFN2O5 — CID 8764087

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C16H12ClFN2O5/c1-9-3-2-4-13(20(23)24)15(9)19-14(21)8-25-16(22)11-6-5-10(18)7-12(11)17/h2-7H,8H2,1H3,(H,19,21)
InChIKeyDIBHFKMYEKEUHH-UHFFFAOYSA-N
MW366.73 g/mol
LogP3.49
Rot. Bonds5

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 8764087) has the molecular formula C16H12ClFN2O5 and a molecular weight of 366.73 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID8764087
Molecular FormulaC16H12ClFN2O5
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C16H12ClFN2O5/c1-9-3-2-4-13(20(23)24)15(9)19-14(21)8-25-16(22)11-6-5-10(18)7-12(11)17/h2-7H,8H2,1H3,(H,19,21)
InChIKeyDIBHFKMYEKEUHH-UHFFFAOYSA-N
XLogP3.49
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 53.49
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-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887674
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823566
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2353255
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235581
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622205
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916295
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349809
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837798
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570088
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate
CID 18289708

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 8764087) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate is Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is DIBHFKMYEKEUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O5/c1-9-3-2-4-13(20(23)24)15(9)19-14(21)8-25-16(22)11-6-5-10(18)7-12(11)17/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 366.73 g/mol, XLogP of 3.49, 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] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 8764087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).