[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate

C16H12BrFN2O5 — CID 8987122

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C16H12BrFN2O5/c1-9-2-4-11(20(23)24)7-14(9)19-15(21)8-25-16(22)12-6-10(18)3-5-13(12)17/h2-7H,8H2,1H3,(H,19,21)
InChIKeyUQZOHNGJBOUVLN-UHFFFAOYSA-N
MW411.18 g/mol
LogP3.60
Rot. Bonds5

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate (PubChem CID 8987122) has the molecular formula C16H12BrFN2O5 and a molecular weight of 411.18 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
PubChem CID8987122
Molecular FormulaC16H12BrFN2O5
Molecular Weight411.18 g/mol
Exact Mass409.99
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C16H12BrFN2O5/c1-9-2-4-11(20(23)24)7-14(9)19-15(21)8-25-16(22)12-6-10(18)3-5-13(12)17/h2-7H,8H2,1H3,(H,19,21)
InChIKeyUQZOHNGJBOUVLN-UHFFFAOYSA-N
XLogP3.60
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.18
LogP ≤ 53.60
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-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630965
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531065
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505655
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012277
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820535
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349904
[2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986989
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7373392
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492898

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate (CID 8987122) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(F)ccc1Br.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The InChIKey is UQZOHNGJBOUVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O5/c1-9-2-4-11(20(23)24)7-14(9)19-15(21)8-25-16(22)12-6-10(18)3-5-13(12)17/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate has a molecular weight of 411.18 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 8987122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).