1-(5-nitrofuran-2-yl)pentane-1,3-dione

C9H9NO5 — CID 23341239

IUPAC1-(5-nitrofuran-2-yl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H9NO5/c1-2-6(11)5-7(12)8-3-4-9(15-8)10(13)14/h3-4H,2,5H2,1H3
InChIKeyVZGDPIZQZLQSFP-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.74
Rot. Bonds5

About 1-(5-nitrofuran-2-yl)pentane-1,3-dione

1-(5-nitrofuran-2-yl)pentane-1,3-dione (PubChem CID 23341239) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 1-(5-nitrofuran-2-yl)pentane-1,3-dione.

Molecular Properties

Compound Name1-(5-nitrofuran-2-yl)pentane-1,3-dione
PubChem CID23341239
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name1-(5-nitrofuran-2-yl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H9NO5/c1-2-6(11)5-7(12)8-3-4-9(15-8)10(13)14/h3-4H,2,5H2,1H3
InChIKeyVZGDPIZQZLQSFP-UHFFFAOYSA-N
XLogP1.74
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 1-(5-nitrofuran-2-yl)pentane-1,3-dione?
The IUPAC name of 1-(5-nitrofuran-2-yl)pentane-1,3-dione (CID 23341239) is 1-(5-nitrofuran-2-yl)pentane-1,3-dione.
What is the SMILES notation for 1-(5-nitrofuran-2-yl)pentane-1,3-dione?
The canonical SMILES for 1-(5-nitrofuran-2-yl)pentane-1,3-dione is CCC(=O)CC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-(5-nitrofuran-2-yl)pentane-1,3-dione?
The InChIKey is VZGDPIZQZLQSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-2-6(11)5-7(12)8-3-4-9(15-8)10(13)14/h3-4H,2,5H2,1H3.
What are the key properties of 1-(5-nitrofuran-2-yl)pentane-1,3-dione?
1-(5-nitrofuran-2-yl)pentane-1,3-dione has a molecular weight of 211.17 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitrofuran-2-yl)pentane-1,3-dione is sourced from PubChem (CID 23341239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).