5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid

C13H11NO7 — CID 62267266

IUPAC5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1OCc1cc(C(=O)O)co1
InChIInChI=1S/C13H11NO7/c1-19-12-5-9(14(17)18)2-3-11(12)21-7-10-4-8(6-20-10)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyJQGMYVPXSUFBEX-UHFFFAOYSA-N
MW293.23 g/mol
LogP2.47
Rot. Bonds6

About 5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid

5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid (PubChem CID 62267266) has the molecular formula C13H11NO7 and a molecular weight of 293.23 g/mol. Its IUPAC name is 5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid
PubChem CID62267266
Molecular FormulaC13H11NO7
Molecular Weight293.23 g/mol
Exact Mass293.05
IUPAC Name5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1OCc1cc(C(=O)O)co1
InChIInChI=1S/C13H11NO7/c1-19-12-5-9(14(17)18)2-3-11(12)21-7-10-4-8(6-20-10)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyJQGMYVPXSUFBEX-UHFFFAOYSA-N
XLogP2.47
TPSA112.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid (CID 62267266) is 5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid is COc1cc([N+](=O)[O-])ccc1OCc1cc(C(=O)O)co1.
What is the InChIKey of 5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid?
The InChIKey is JQGMYVPXSUFBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO7/c1-19-12-5-9(14(17)18)2-3-11(12)21-7-10-4-8(6-20-10)13(15)16/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid?
5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid has a molecular weight of 293.23 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 62267266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).