N-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide

C12H9NO4 — CID 46863118

IUPACN-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=CC(=O)OC2=O)cc1
InChIInChI=1S/C12H9NO4/c1-7(14)13-9-4-2-8(3-5-9)10-6-11(15)17-12(10)16/h2-6H,1H3,(H,13,14)
InChIKeyAUUIKYKAEDRJIC-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.11
Rot. Bonds2

About N-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide

N-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide (PubChem CID 46863118) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is N-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide
PubChem CID46863118
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC NameN-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=CC(=O)OC2=O)cc1
InChIInChI=1S/C12H9NO4/c1-7(14)13-9-4-2-8(3-5-9)10-6-11(15)17-12(10)16/h2-6H,1H3,(H,13,14)
InChIKeyAUUIKYKAEDRJIC-UHFFFAOYSA-N
XLogP1.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide?
The IUPAC name of N-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide (CID 46863118) is N-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide is CC(=O)Nc1ccc(C2=CC(=O)OC2=O)cc1.
What is the InChIKey of N-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide?
The InChIKey is AUUIKYKAEDRJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c1-7(14)13-9-4-2-8(3-5-9)10-6-11(15)17-12(10)16/h2-6H,1H3,(H,13,14).
What are the key properties of N-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide?
N-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide has a molecular weight of 231.21 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dioxofuran-3-yl)phenyl]acetamide is sourced from PubChem (CID 46863118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).