[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate

C15H10BrFN2O5 — CID 9387832

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1F)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10BrFN2O5/c16-9-4-5-12(13(17)6-9)15(21)24-8-14(20)18-10-2-1-3-11(7-10)19(22)23/h1-7H,8H2,(H,18,20)
InChIKeyYMPXGHVFGPXSCQ-UHFFFAOYSA-N
MW397.16 g/mol
LogP3.29
Rot. Bonds5

About [2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate

[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (PubChem CID 9387832) has the molecular formula C15H10BrFN2O5 and a molecular weight of 397.16 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
PubChem CID9387832
Molecular FormulaC15H10BrFN2O5
Molecular Weight397.16 g/mol
Exact Mass395.98
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(Br)cc1F)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10BrFN2O5/c16-9-4-5-12(13(17)6-9)15(21)24-8-14(20)18-10-2-1-3-11(7-10)19(22)23/h1-7H,8H2,(H,18,20)
InChIKeyYMPXGHVFGPXSCQ-UHFFFAOYSA-N
XLogP3.29
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.16
LogP ≤ 53.29
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-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387784
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752239
[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502037
[2-(3-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503635
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2466626
[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 3648997
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
5-bromo-2-fluoro-N-(3-nitrophenyl)benzamide
CID 9410966
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
[2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100965

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (CID 9387832) is [2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is O=C(COC(=O)c1ccc(Br)cc1F)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is YMPXGHVFGPXSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN2O5/c16-9-4-5-12(13(17)6-9)15(21)24-8-14(20)18-10-2-1-3-11(7-10)19(22)23/h1-7H,8H2,(H,18,20).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate has a molecular weight of 397.16 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 9387832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).