[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

C16H12BrFN2O6 — CID 2531065

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c1
InChIInChI=1S/C16H12BrFN2O6/c1-25-10-3-4-12(17)11(7-10)16(22)26-8-15(21)19-14-6-9(20(23)24)2-5-13(14)18/h2-7H,8H2,1H3,(H,19,21)
InChIKeyLVPSYNGWSGKSMG-UHFFFAOYSA-N
MW427.18 g/mol
LogP3.30
Rot. Bonds6

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2531065) has the molecular formula C16H12BrFN2O6 and a molecular weight of 427.18 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID2531065
Molecular FormulaC16H12BrFN2O6
Molecular Weight427.18 g/mol
Exact Mass425.99
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c1
InChIInChI=1S/C16H12BrFN2O6/c1-25-10-3-4-12(17)11(7-10)16(22)26-8-15(21)19-14-6-9(20(23)24)2-5-13(14)18/h2-7H,8H2,1H3,(H,19,21)
InChIKeyLVPSYNGWSGKSMG-UHFFFAOYSA-N
XLogP3.30
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.18
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987122
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490761
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524241
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840305
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2510111
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
2-(4-bromophenoxy)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 1338216
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2601605

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 2531065) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c1.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is LVPSYNGWSGKSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O6/c1-25-10-3-4-12(17)11(7-10)16(22)26-8-15(21)19-14-6-9(20(23)24)2-5-13(14)18/h2-7H,8H2,1H3,(H,19,21).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 427.18 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2531065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).