[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate

C16H12F2N2O5 — CID 55375835

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
SMILESCC(OC(=O)c1ccc(F)c(F)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12F2N2O5/c1-9(25-16(22)10-5-6-13(17)14(18)7-10)15(21)19-11-3-2-4-12(8-11)20(23)24/h2-9H,1H3,(H,19,21)
InChIKeyJLAJHFOKMQIVQA-UHFFFAOYSA-N
MW350.28 g/mol
LogP3.06
Rot. Bonds5

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate (PubChem CID 55375835) has the molecular formula C16H12F2N2O5 and a molecular weight of 350.28 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
PubChem CID55375835
Molecular FormulaC16H12F2N2O5
Molecular Weight350.28 g/mol
Exact Mass350.07
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
SMILESCC(OC(=O)c1ccc(F)c(F)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12F2N2O5/c1-9(25-16(22)10-5-6-13(17)14(18)7-10)15(21)19-11-3-2-4-12(8-11)20(23)24/h2-9H,1H3,(H,19,21)
InChIKeyJLAJHFOKMQIVQA-UHFFFAOYSA-N
XLogP3.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 53.06
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

[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768399
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2092399
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 43029888
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3989944
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570517
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598432
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate (CID 55375835) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate is CC(OC(=O)c1ccc(F)c(F)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate?
The InChIKey is JLAJHFOKMQIVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O5/c1-9(25-16(22)10-5-6-13(17)14(18)7-10)15(21)19-11-3-2-4-12(8-11)20(23)24/h2-9H,1H3,(H,19,21).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate has a molecular weight of 350.28 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate is sourced from PubChem (CID 55375835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).