[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

C15H9ClFN3O7 — CID 2631426

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClFN3O7/c16-11-3-2-9(19(23)24)6-10(11)15(22)27-7-14(21)18-8-1-4-12(17)13(5-8)20(25)26/h1-6H,7H2,(H,18,21)
InChIKeyGXZBYMFPQHIMKJ-UHFFFAOYSA-N
MW397.70 g/mol
LogP3.09
Rot. Bonds6

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 2631426) has the molecular formula C15H9ClFN3O7 and a molecular weight of 397.70 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID2631426
Molecular FormulaC15H9ClFN3O7
Molecular Weight397.70 g/mol
Exact Mass397.01
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClFN3O7/c16-11-3-2-9(19(23)24)6-10(11)15(22)27-7-14(21)18-8-1-4-12(17)13(5-8)20(25)26/h1-6H,7H2,(H,18,21)
InChIKeyGXZBYMFPQHIMKJ-UHFFFAOYSA-N
XLogP3.09
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.70
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149020
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630963
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
CID 5065869
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631464
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342714
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616422
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751339
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2466626
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 2631426) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is GXZBYMFPQHIMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3O7/c16-11-3-2-9(19(23)24)6-10(11)15(22)27-7-14(21)18-8-1-4-12(17)13(5-8)20(25)26/h1-6H,7H2,(H,18,21).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 397.70 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2631426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).