[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate

C15H14N2O6 — CID 2626072

IUPAC[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H14N2O6/c1-9-6-7-13(22-9)15(19)23-10(2)14(18)16-11-4-3-5-12(8-11)17(20)21/h3-8,10H,1-2H3,(H,16,18)/t10-/m1/s1
InChIKeyDMSRNZGAFGOODH-SNVBAGLBSA-N
MW318.29 g/mol
LogP2.68
Rot. Bonds5

About [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate

[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate (PubChem CID 2626072) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
PubChem CID2626072
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H14N2O6/c1-9-6-7-13(22-9)15(19)23-10(2)14(18)16-11-4-3-5-12(8-11)17(20)21/h3-8,10H,1-2H3,(H,16,18)/t10-/m1/s1
InChIKeyDMSRNZGAFGOODH-SNVBAGLBSA-N
XLogP2.68
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-oxochromene-2-carboxylate
CID 2445849
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5161556
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454906
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4686427
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 46789981
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2092399

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate?
The IUPAC name of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate (CID 2626072) is [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate?
The canonical SMILES for [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate is Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate?
The InChIKey is DMSRNZGAFGOODH-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-9-6-7-13(22-9)15(19)23-10(2)14(18)16-11-4-3-5-12(8-11)17(20)21/h3-8,10H,1-2H3,(H,16,18)/t10-/m1/s1.
What are the key properties of [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate?
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate has a molecular weight of 318.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate is sourced from PubChem (CID 2626072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).