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

C10H11NO5 — CID 23341227

IUPAC1-(5-nitrofuran-2-yl)hexane-1,3-dione
SMILESCCCC(=O)CC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H11NO5/c1-2-3-7(12)6-8(13)9-4-5-10(16-9)11(14)15/h4-5H,2-3,6H2,1H3
InChIKeyFTUYBRJAYOYPRC-UHFFFAOYSA-N
MW225.20 g/mol
LogP2.13
Rot. Bonds6

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

1-(5-nitrofuran-2-yl)hexane-1,3-dione (PubChem CID 23341227) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 1-(5-nitrofuran-2-yl)hexane-1,3-dione.

Molecular Properties

Compound Name1-(5-nitrofuran-2-yl)hexane-1,3-dione
PubChem CID23341227
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name1-(5-nitrofuran-2-yl)hexane-1,3-dione
SMILESCCCC(=O)CC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H11NO5/c1-2-3-7(12)6-8(13)9-4-5-10(16-9)11(14)15/h4-5H,2-3,6H2,1H3
InChIKeyFTUYBRJAYOYPRC-UHFFFAOYSA-N
XLogP2.13
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 52.13
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)hexane-1,3-dione?
The IUPAC name of 1-(5-nitrofuran-2-yl)hexane-1,3-dione (CID 23341227) is 1-(5-nitrofuran-2-yl)hexane-1,3-dione.
What is the SMILES notation for 1-(5-nitrofuran-2-yl)hexane-1,3-dione?
The canonical SMILES for 1-(5-nitrofuran-2-yl)hexane-1,3-dione is CCCC(=O)CC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-(5-nitrofuran-2-yl)hexane-1,3-dione?
The InChIKey is FTUYBRJAYOYPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-2-3-7(12)6-8(13)9-4-5-10(16-9)11(14)15/h4-5H,2-3,6H2,1H3.
What are the key properties of 1-(5-nitrofuran-2-yl)hexane-1,3-dione?
1-(5-nitrofuran-2-yl)hexane-1,3-dione has a molecular weight of 225.20 g/mol, XLogP of 2.13, 6 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)hexane-1,3-dione is sourced from PubChem (CID 23341227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).