[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

C16H16N2O8 — CID 55417910

IUPAC[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])o2)cc1OC
InChIInChI=1S/C16H16N2O8/c1-9(25-16(20)12-6-7-14(26-12)18(21)22)15(19)17-10-4-5-11(23-2)13(8-10)24-3/h4-9H,1-3H3,(H,17,19)
InChIKeyGGFSIYNFBUEFPY-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.39
Rot. Bonds7

About [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (PubChem CID 55417910) has the molecular formula C16H16N2O8 and a molecular weight of 364.31 g/mol. Its IUPAC name is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
PubChem CID55417910
Molecular FormulaC16H16N2O8
Molecular Weight364.31 g/mol
Exact Mass364.09
IUPAC Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])o2)cc1OC
InChIInChI=1S/C16H16N2O8/c1-9(25-16(20)12-6-7-14(26-12)18(21)22)15(19)17-10-4-5-11(23-2)13(8-10)24-3/h4-9H,1-3H3,(H,17,19)
InChIKeyGGFSIYNFBUEFPY-UHFFFAOYSA-N
XLogP2.39
TPSA130.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 23824731
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454906
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417911
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 46789981
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 2411199
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512261
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306389
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2619840
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454907
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384423
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418035

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (CID 55417910) is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is COc1ccc(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])o2)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is GGFSIYNFBUEFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O8/c1-9(25-16(20)12-6-7-14(26-12)18(21)22)15(19)17-10-4-5-11(23-2)13(8-10)24-3/h4-9H,1-3H3,(H,17,19).
What are the key properties of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 364.31 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 55417910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).