[2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

C15H14N2O6 — CID 2646419

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)o1
InChIInChI=1S/C15H14N2O6/c1-9-6-13(10(2)23-9)15(19)22-8-14(18)16-11-4-3-5-12(7-11)17(20)21/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyWDGNCIKLOCPBEJ-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.60
Rot. Bonds5

About [2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

[2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 2646419) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID2646419
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)o1
InChIInChI=1S/C15H14N2O6/c1-9-6-13(10(2)23-9)15(19)22-8-14(18)16-11-4-3-5-12(7-11)17(20)21/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyWDGNCIKLOCPBEJ-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 2646419) is [2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)o1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is WDGNCIKLOCPBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-9-6-13(10(2)23-9)15(19)22-8-14(18)16-11-4-3-5-12(7-11)17(20)21/h3-7H,8H2,1-2H3,(H,16,18).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 318.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2646419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).