[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate

C15H12FN3O5 — CID 2364456

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C15H12FN3O5/c16-12-6-5-11(19(22)23)7-13(12)18-14(20)8-24-15(21)9-1-3-10(17)4-2-9/h1-7H,8,17H2,(H,18,20)
InChIKeyKMENEZUZICXKMA-UHFFFAOYSA-N
MW333.28 g/mol
LogP2.11
Rot. Bonds5

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate (PubChem CID 2364456) has the molecular formula C15H12FN3O5 and a molecular weight of 333.28 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate
PubChem CID2364456
Molecular FormulaC15H12FN3O5
Molecular Weight333.28 g/mol
Exact Mass333.08
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C15H12FN3O5/c16-12-6-5-11(19(22)23)7-13(12)18-14(20)8-24-15(21)9-1-3-10(17)4-2-9/h1-7H,8,17H2,(H,18,20)
InChIKeyKMENEZUZICXKMA-UHFFFAOYSA-N
XLogP2.11
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Propyl 4-[(2-nitrobenzoyl)amino]benzoate
CID 2164898
N-[2-(Benzoyloxy)ethyl]-4-nitrobenzamide
CID 2245599
[2-(4-Acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2386868
Ethyl 2-(acetylamino)-4-nitrobenzoate
CID 824718
N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide
CID 58357452
(2-oxo-1H-quinolin-3-yl)methyl 4-nitrobenzoate
CID 945330
4-Acetylamino-benzoic acid 2-(3-nitro-phenyl)-2-oxo-ethyl ester
CID 818194
Ethyl 3-{[3-(4-nitrophenyl)acryloyl]amino}benzoate
CID 890213
4-Fluorobenzyl 4-(acetylamino)benzoate
CID 974932
2-[(2-Fluorophenyl)amino]-2-oxoethyl 4-(acetylamino)benzoate
CID 2116832
Propyl 4-[(methoxyacetyl)amino]benzoate
CID 2165391
2-(Benzylamino)-2-oxoethyl 4-(acetylamino)benzoate
CID 2429104

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate (CID 2364456) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate is Nc1ccc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate?
The InChIKey is KMENEZUZICXKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O5/c16-12-6-5-11(19(22)23)7-13(12)18-14(20)8-24-15(21)9-1-3-10(17)4-2-9/h1-7H,8,17H2,(H,18,20).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate has a molecular weight of 333.28 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-aminobenzoate is sourced from PubChem (CID 2364456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).