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

C16H12F2N2O5 — CID 30305819

IUPAC[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
SMILESCc1c(NC(=O)COC(=O)c2ccc(F)c(F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12F2N2O5/c1-9-13(3-2-4-14(9)20(23)24)19-15(21)8-25-16(22)10-5-6-11(17)12(18)7-10/h2-7H,8H2,1H3,(H,19,21)
InChIKeyJCTYMJCJMLSUIU-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.98
Rot. Bonds5

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

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate (PubChem CID 30305819) has the molecular formula C16H12F2N2O5 and a molecular weight of 350.28 g/mol. Its IUPAC name is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
PubChem CID30305819
Molecular FormulaC16H12F2N2O5
Molecular Weight350.28 g/mol
Exact Mass350.07
IUPAC Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
SMILESCc1c(NC(=O)COC(=O)c2ccc(F)c(F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12F2N2O5/c1-9-13(3-2-4-14(9)20(23)24)19-15(21)8-25-16(22)10-5-6-11(17)12(18)7-10/h2-7H,8H2,1H3,(H,19,21)
InChIKeyJCTYMJCJMLSUIU-UHFFFAOYSA-N
XLogP2.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.98
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] 3,4-diethoxybenzoate
CID 2561767
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749168
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505674
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488818
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578045
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2556896
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654971

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate?
The IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate (CID 30305819) is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate.
What is the SMILES notation for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate?
The canonical SMILES for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate is Cc1c(NC(=O)COC(=O)c2ccc(F)c(F)c2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate?
The InChIKey is JCTYMJCJMLSUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O5/c1-9-13(3-2-4-14(9)20(23)24)19-15(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-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate?
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate has a molecular weight of 350.28 g/mol, XLogP of 2.98, 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] 3,4-difluorobenzoate is sourced from PubChem (CID 30305819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).