2-oxopropyl 5-nitrofuran-2-carboxylate

C8H7NO6 — CID 53325352

IUPAC2-oxopropyl 5-nitrofuran-2-carboxylate
SMILESCC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H7NO6/c1-5(10)4-14-8(11)6-2-3-7(15-6)9(12)13/h2-3H,4H2,1H3
InChIKeyCRTBAONVQVGEDS-UHFFFAOYSA-N
MW213.14 g/mol
LogP0.93
Rot. Bonds4

About 2-oxopropyl 5-nitrofuran-2-carboxylate

2-oxopropyl 5-nitrofuran-2-carboxylate (PubChem CID 53325352) has the molecular formula C8H7NO6 and a molecular weight of 213.14 g/mol. Its IUPAC name is 2-oxopropyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name2-oxopropyl 5-nitrofuran-2-carboxylate
PubChem CID53325352
Molecular FormulaC8H7NO6
Molecular Weight213.14 g/mol
Exact Mass213.03
IUPAC Name2-oxopropyl 5-nitrofuran-2-carboxylate
SMILESCC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H7NO6/c1-5(10)4-14-8(11)6-2-3-7(15-6)9(12)13/h2-3H,4H2,1H3
InChIKeyCRTBAONVQVGEDS-UHFFFAOYSA-N
XLogP0.93
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.14
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

5-Nitrofurfural
CID 12774
3-(5-Nitro-2-furyl)acrylic acid
CID 702695
5-Nitro-2-furanmethanediol diacetate
CID 7097
Ethyl 3-(5-nitro-2-furyl)acrylate
CID 899314
Methyl 5-nitro-2-furoate
CID 94882
5-Nitrofuryl-2-acrolein
CID 5462962
2-(Methoxymethyl)-5-nitrofuran
CID 11469
2-Acetyl-5-nitrofuran
CID 21348
5-Nitro-2-Furoic Acid
CID 12577
5-Nitrofurfuryl alcohol
CID 17230
Ethyl 5-nitro-2-furoate
CID 70341
1-(5-Nitro-2-furyl)-1-pentanone
CID 228591

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 5-nitrofuran-2-carboxylate?
The IUPAC name of 2-oxopropyl 5-nitrofuran-2-carboxylate (CID 53325352) is 2-oxopropyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for 2-oxopropyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for 2-oxopropyl 5-nitrofuran-2-carboxylate is CC(=O)COC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-oxopropyl 5-nitrofuran-2-carboxylate?
The InChIKey is CRTBAONVQVGEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6/c1-5(10)4-14-8(11)6-2-3-7(15-6)9(12)13/h2-3H,4H2,1H3.
What are the key properties of 2-oxopropyl 5-nitrofuran-2-carboxylate?
2-oxopropyl 5-nitrofuran-2-carboxylate has a molecular weight of 213.14 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 53325352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).