(E)-4-(5-nitrofuran-2-yl)but-3-en-2-one

C8H7NO4 — CID 5356458

IUPAC(E)-4-(5-nitrofuran-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H7NO4/c1-6(10)2-3-7-4-5-8(13-7)9(11)12/h2-5H,1H3/b3-2+
InChIKeyAYSGEAZAKMPTSE-NSCUHMNNSA-N
MW181.15 g/mol
LogP1.79
Rot. Bonds3

About (E)-4-(5-nitrofuran-2-yl)but-3-en-2-one

(E)-4-(5-nitrofuran-2-yl)but-3-en-2-one (PubChem CID 5356458) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is (E)-4-(5-nitrofuran-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(5-nitrofuran-2-yl)but-3-en-2-one
PubChem CID5356458
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name(E)-4-(5-nitrofuran-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H7NO4/c1-6(10)2-3-7-4-5-8(13-7)9(11)12/h2-5H,1H3/b3-2+
InChIKeyAYSGEAZAKMPTSE-NSCUHMNNSA-N
XLogP1.79
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-4-(5-nitrofuran-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(5-nitrofuran-2-yl)but-3-en-2-one (CID 5356458) is (E)-4-(5-nitrofuran-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(5-nitrofuran-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(5-nitrofuran-2-yl)but-3-en-2-one is CC(=O)/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (E)-4-(5-nitrofuran-2-yl)but-3-en-2-one?
The InChIKey is AYSGEAZAKMPTSE-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H7NO4/c1-6(10)2-3-7-4-5-8(13-7)9(11)12/h2-5H,1H3/b3-2+.
What are the key properties of (E)-4-(5-nitrofuran-2-yl)but-3-en-2-one?
(E)-4-(5-nitrofuran-2-yl)but-3-en-2-one has a molecular weight of 181.15 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-nitrofuran-2-yl)but-3-en-2-one is sourced from PubChem (CID 5356458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).