[1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate

C17H13FN2O7 — CID 18194045

IUPAC[1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCC(OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H13FN2O7/c1-9(16(21)19-11-4-2-10(18)3-5-11)27-17(22)12-6-14-15(26-8-25-14)7-13(12)20(23)24/h2-7,9H,8H2,1H3,(H,19,21)
InChIKeyNGJIUMPWBPVYML-UHFFFAOYSA-N
MW376.30 g/mol
LogP2.65
Rot. Bonds5

About [1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate

[1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 18194045) has the molecular formula C17H13FN2O7 and a molecular weight of 376.30 g/mol. Its IUPAC name is [1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID18194045
Molecular FormulaC17H13FN2O7
Molecular Weight376.30 g/mol
Exact Mass376.07
IUPAC Name[1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCC(OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H13FN2O7/c1-9(16(21)19-11-4-2-10(18)3-5-11)27-17(22)12-6-14-15(26-8-25-14)7-13(12)20(23)24/h2-7,9H,8H2,1H3,(H,19,21)
InChIKeyNGJIUMPWBPVYML-UHFFFAOYSA-N
XLogP2.65
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.65
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'}

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Related Compounds

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18092088
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523432
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966224
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940039
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261886
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611228
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194060
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8939925
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 18777937
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504361
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitro-1H-pyrrole-2-carboxylate
CID 9454027

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate (CID 18194045) is [1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate is CC(OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is NGJIUMPWBPVYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O7/c1-9(16(21)19-11-4-2-10(18)3-5-11)27-17(22)12-6-14-15(26-8-25-14)7-13(12)20(23)24/h2-7,9H,8H2,1H3,(H,19,21).
What are the key properties of [1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 376.30 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18194045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).