5-[(3-nitrophenoxy)methyl]furan-2-carboxylate

C12H8NO6- — CID 7018666

IUPAC5-[(3-nitrophenoxy)methyl]furan-2-carboxylate
SMILESO=C([O-])c1ccc(COc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H9NO6/c14-12(15)11-5-4-10(19-11)7-18-9-3-1-2-8(6-9)13(16)17/h1-6H,7H2,(H,14,15)/p-1
InChIKeyMEJNDGBFARCNLK-UHFFFAOYSA-M
MW262.20 g/mol
LogP1.13
Rot. Bonds5

About 5-[(3-nitrophenoxy)methyl]furan-2-carboxylate

5-[(3-nitrophenoxy)methyl]furan-2-carboxylate (PubChem CID 7018666) has the molecular formula C12H8NO6- and a molecular weight of 262.20 g/mol. Its IUPAC name is 5-[(3-nitrophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name5-[(3-nitrophenoxy)methyl]furan-2-carboxylate
PubChem CID7018666
Molecular FormulaC12H8NO6-
Molecular Weight262.20 g/mol
Exact Mass262.04
IUPAC Name5-[(3-nitrophenoxy)methyl]furan-2-carboxylate
SMILESO=C([O-])c1ccc(COc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H9NO6/c14-12(15)11-5-4-10(19-11)7-18-9-3-1-2-8(6-9)13(16)17/h1-6H,7H2,(H,14,15)/p-1
InChIKeyMEJNDGBFARCNLK-UHFFFAOYSA-M
XLogP1.13
TPSA105.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitrophenoxy)methyl]furan-2-carboxylate?
The IUPAC name of 5-[(3-nitrophenoxy)methyl]furan-2-carboxylate (CID 7018666) is 5-[(3-nitrophenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for 5-[(3-nitrophenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for 5-[(3-nitrophenoxy)methyl]furan-2-carboxylate is O=C([O-])c1ccc(COc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 5-[(3-nitrophenoxy)methyl]furan-2-carboxylate?
The InChIKey is MEJNDGBFARCNLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9NO6/c14-12(15)11-5-4-10(19-11)7-18-9-3-1-2-8(6-9)13(16)17/h1-6H,7H2,(H,14,15)/p-1.
What are the key properties of 5-[(3-nitrophenoxy)methyl]furan-2-carboxylate?
5-[(3-nitrophenoxy)methyl]furan-2-carboxylate has a molecular weight of 262.20 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitrophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 7018666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).