3-(4-nitrophenyl)-2H-furan-5-one

C10H7NO4 — CID 13029246

IUPAC3-(4-nitrophenyl)-2H-furan-5-one
SMILESO=C1C=C(c2ccc([N+](=O)[O-])cc2)CO1
InChIInChI=1S/C10H7NO4/c12-10-5-8(6-15-10)7-1-3-9(4-2-7)11(13)14/h1-5H,6H2
InChIKeyCDNUSLYVTATYKJ-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.53
Rot. Bonds2

About 3-(4-nitrophenyl)-2H-furan-5-one

3-(4-nitrophenyl)-2H-furan-5-one (PubChem CID 13029246) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-2H-furan-5-one
PubChem CID13029246
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name3-(4-nitrophenyl)-2H-furan-5-one
SMILESO=C1C=C(c2ccc([N+](=O)[O-])cc2)CO1
InChIInChI=1S/C10H7NO4/c12-10-5-8(6-15-10)7-1-3-9(4-2-7)11(13)14/h1-5H,6H2
InChIKeyCDNUSLYVTATYKJ-UHFFFAOYSA-N
XLogP1.53
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(4-nitrophenyl)-2H-furan-5-one?
The IUPAC name of 3-(4-nitrophenyl)-2H-furan-5-one (CID 13029246) is 3-(4-nitrophenyl)-2H-furan-5-one.
What is the SMILES notation for 3-(4-nitrophenyl)-2H-furan-5-one?
The canonical SMILES for 3-(4-nitrophenyl)-2H-furan-5-one is O=C1C=C(c2ccc([N+](=O)[O-])cc2)CO1.
What is the InChIKey of 3-(4-nitrophenyl)-2H-furan-5-one?
The InChIKey is CDNUSLYVTATYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c12-10-5-8(6-15-10)7-1-3-9(4-2-7)11(13)14/h1-5H,6H2.
What are the key properties of 3-(4-nitrophenyl)-2H-furan-5-one?
3-(4-nitrophenyl)-2H-furan-5-one has a molecular weight of 205.17 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-2H-furan-5-one is sourced from PubChem (CID 13029246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).