[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C18H12BrFN2O6 — CID 31668808

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)oc2c(F)cccc12
InChIInChI=1S/C18H12BrFN2O6/c1-9-11-3-2-4-13(20)17(11)28-16(9)18(24)27-8-15(23)21-14-6-5-10(22(25)26)7-12(14)19/h2-7H,8H2,1H3,(H,21,23)
InChIKeyGNKLUNOECQHLOQ-UHFFFAOYSA-N
MW451.20 g/mol
LogP4.35
Rot. Bonds5

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 31668808) has the molecular formula C18H12BrFN2O6 and a molecular weight of 451.20 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID31668808
Molecular FormulaC18H12BrFN2O6
Molecular Weight451.20 g/mol
Exact Mass449.99
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)oc2c(F)cccc12
InChIInChI=1S/C18H12BrFN2O6/c1-9-11-3-2-4-13(20)17(11)28-16(9)18(24)27-8-15(23)21-14-6-5-10(22(25)26)7-12(14)19/h2-7H,8H2,1H3,(H,21,23)
InChIKeyGNKLUNOECQHLOQ-UHFFFAOYSA-N
XLogP4.35
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.20
LogP ≤ 54.35
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] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766235
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 31669059
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 46811824
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766303
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 35974949
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 23790997
N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 2791139
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 31669374
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 30967084
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725827
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 29498682

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 31668808) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)oc2c(F)cccc12.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is GNKLUNOECQHLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN2O6/c1-9-11-3-2-4-13(20)17(11)28-16(9)18(24)27-8-15(23)21-14-6-5-10(22(25)26)7-12(14)19/h2-7H,8H2,1H3,(H,21,23).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 451.20 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 31668808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).