dimethyl 2-(5-nitrofuran-2-yl)propanedioate

C9H9NO7 — CID 2487506

IUPACdimethyl 2-(5-nitrofuran-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H9NO7/c1-15-8(11)7(9(12)16-2)5-3-4-6(17-5)10(13)14/h3-4,7H,1-2H3
InChIKeyCHFZBXODFXBPGI-UHFFFAOYSA-N
MW243.17 g/mol
LogP0.62
Rot. Bonds4

About dimethyl 2-(5-nitrofuran-2-yl)propanedioate

dimethyl 2-(5-nitrofuran-2-yl)propanedioate (PubChem CID 2487506) has the molecular formula C9H9NO7 and a molecular weight of 243.17 g/mol. Its IUPAC name is dimethyl 2-(5-nitrofuran-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(5-nitrofuran-2-yl)propanedioate
PubChem CID2487506
Molecular FormulaC9H9NO7
Molecular Weight243.17 g/mol
Exact Mass243.04
IUPAC Namedimethyl 2-(5-nitrofuran-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H9NO7/c1-15-8(11)7(9(12)16-2)5-3-4-6(17-5)10(13)14/h3-4,7H,1-2H3
InChIKeyCHFZBXODFXBPGI-UHFFFAOYSA-N
XLogP0.62
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dimethyl 2-(5-nitrofuran-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(5-nitrofuran-2-yl)propanedioate (CID 2487506) is dimethyl 2-(5-nitrofuran-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(5-nitrofuran-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(5-nitrofuran-2-yl)propanedioate is COC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of dimethyl 2-(5-nitrofuran-2-yl)propanedioate?
The InChIKey is CHFZBXODFXBPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO7/c1-15-8(11)7(9(12)16-2)5-3-4-6(17-5)10(13)14/h3-4,7H,1-2H3.
What are the key properties of dimethyl 2-(5-nitrofuran-2-yl)propanedioate?
dimethyl 2-(5-nitrofuran-2-yl)propanedioate has a molecular weight of 243.17 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5-nitrofuran-2-yl)propanedioate is sourced from PubChem (CID 2487506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).