[1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

C15H11N3O6 — CID 46789981

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H11N3O6/c1-9(14(19)17-11-4-2-3-10(7-11)8-16)23-15(20)12-5-6-13(24-12)18(21)22/h2-7,9H,1H3,(H,17,19)
InChIKeyLNYLMRFHZPMXAS-UHFFFAOYSA-N
MW329.27 g/mol
LogP2.24
Rot. Bonds5

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (PubChem CID 46789981) has the molecular formula C15H11N3O6 and a molecular weight of 329.27 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
PubChem CID46789981
Molecular FormulaC15H11N3O6
Molecular Weight329.27 g/mol
Exact Mass329.06
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H11N3O6/c1-9(14(19)17-11-4-2-3-10(7-11)8-16)23-15(20)12-5-6-13(24-12)18(21)22/h2-7,9H,1H3,(H,17,19)
InChIKeyLNYLMRFHZPMXAS-UHFFFAOYSA-N
XLogP2.24
TPSA135.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 52.24
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

[(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-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 23824731
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417910
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752139
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583024
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361792
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684711
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262293
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (CID 46789981) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is CC(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is LNYLMRFHZPMXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6/c1-9(14(19)17-11-4-2-3-10(7-11)8-16)23-15(20)12-5-6-13(24-12)18(21)22/h2-7,9H,1H3,(H,17,19).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 329.27 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 46789981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).