[acetyloxy-(5-nitrofuran-2-yl)methyl] acetate

C9H9NO7 — CID 7097

IUPAC[acetyloxy-(5-nitrofuran-2-yl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3
InChIKeyHSXKWKJCZNRMJO-UHFFFAOYSA-N
MW243.17 g/mol
LogP1.31
Rot. Bonds4

About [acetyloxy-(5-nitrofuran-2-yl)methyl] acetate

[acetyloxy-(5-nitrofuran-2-yl)methyl] acetate (PubChem CID 7097) has the molecular formula C9H9NO7 and a molecular weight of 243.17 g/mol. Its IUPAC name is [acetyloxy-(5-nitrofuran-2-yl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(5-nitrofuran-2-yl)methyl] acetate
PubChem CID7097
Molecular FormulaC9H9NO7
Molecular Weight243.17 g/mol
Exact Mass243.04
IUPAC Name[acetyloxy-(5-nitrofuran-2-yl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3
InChIKeyHSXKWKJCZNRMJO-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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
5-Nitro-2-Furoic Acid
CID 12577
Methyl 5-nitro-2-furoate
CID 94882
Ethyl 3-(5-nitro-2-furyl)acrylate
CID 899314
5-Nitrofurfuryl alcohol
CID 17230
Ethyl 5-nitro-2-furoate
CID 70341
2-(Methoxymethyl)-5-nitrofuran
CID 11469
5-Nitrofurfuryl acetate
CID 79412
2-Furancarboxylic acid, 5-nitro-, propyl ester
CID 29906
3-Buten-2-one, 4-(5-nitro-2-furanyl)-
CID 5356458
3-(5-Nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate
CID 18287527
2-Furanacrylic acid, alpha-acetyl-5-nitro-, ethyl ester
CID 915131

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(5-nitrofuran-2-yl)methyl] acetate?
The IUPAC name of [acetyloxy-(5-nitrofuran-2-yl)methyl] acetate (CID 7097) is [acetyloxy-(5-nitrofuran-2-yl)methyl] acetate.
What is the SMILES notation for [acetyloxy-(5-nitrofuran-2-yl)methyl] acetate?
The canonical SMILES for [acetyloxy-(5-nitrofuran-2-yl)methyl] acetate is CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [acetyloxy-(5-nitrofuran-2-yl)methyl] acetate?
The InChIKey is HSXKWKJCZNRMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3.
What are the key properties of [acetyloxy-(5-nitrofuran-2-yl)methyl] acetate?
[acetyloxy-(5-nitrofuran-2-yl)methyl] acetate has a molecular weight of 243.17 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(5-nitrofuran-2-yl)methyl] acetate is sourced from PubChem (CID 7097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).