4-(furan-2-yl)-3-nitrobut-3-en-2-one

C8H7NO4 — CID 5047304

IUPAC4-(furan-2-yl)-3-nitrobut-3-en-2-one
SMILESCC(=O)C(=Cc1ccco1)[N+](=O)[O-]
InChIInChI=1S/C8H7NO4/c1-6(10)8(9(11)12)5-7-3-2-4-13-7/h2-5H,1H3
InChIKeyJSOXJCFMPUUCLW-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.49
Rot. Bonds3

About 4-(furan-2-yl)-3-nitrobut-3-en-2-one

4-(furan-2-yl)-3-nitrobut-3-en-2-one (PubChem CID 5047304) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 4-(furan-2-yl)-3-nitrobut-3-en-2-one.

Molecular Properties

Compound Name4-(furan-2-yl)-3-nitrobut-3-en-2-one
PubChem CID5047304
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name4-(furan-2-yl)-3-nitrobut-3-en-2-one
SMILESCC(=O)C(=Cc1ccco1)[N+](=O)[O-]
InChIInChI=1S/C8H7NO4/c1-6(10)8(9(11)12)5-7-3-2-4-13-7/h2-5H,1H3
InChIKeyJSOXJCFMPUUCLW-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
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'}

Analyze 4-(furan-2-yl)-3-nitrobut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-3-nitrobut-3-en-2-one?
The IUPAC name of 4-(furan-2-yl)-3-nitrobut-3-en-2-one (CID 5047304) is 4-(furan-2-yl)-3-nitrobut-3-en-2-one.
What is the SMILES notation for 4-(furan-2-yl)-3-nitrobut-3-en-2-one?
The canonical SMILES for 4-(furan-2-yl)-3-nitrobut-3-en-2-one is CC(=O)C(=Cc1ccco1)[N+](=O)[O-].
What is the InChIKey of 4-(furan-2-yl)-3-nitrobut-3-en-2-one?
The InChIKey is JSOXJCFMPUUCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-6(10)8(9(11)12)5-7-3-2-4-13-7/h2-5H,1H3.
What are the key properties of 4-(furan-2-yl)-3-nitrobut-3-en-2-one?
4-(furan-2-yl)-3-nitrobut-3-en-2-one has a molecular weight of 181.15 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-3-nitrobut-3-en-2-one is sourced from PubChem (CID 5047304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).