5-(3-nitrophenyl)furan-2-carboxylic acid

C11H7NO5 — CID 776815

IUPAC5-(3-nitrophenyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C11H7NO5/c13-11(14)10-5-4-9(17-10)7-2-1-3-8(6-7)12(15)16/h1-6H,(H,13,14)
InChIKeyXWQLGLUTQIKSAJ-UHFFFAOYSA-N
MW233.18 g/mol
LogP2.55
Rot. Bonds3

About 5-(3-nitrophenyl)furan-2-carboxylic acid

5-(3-nitrophenyl)furan-2-carboxylic acid (PubChem CID 776815) has the molecular formula C11H7NO5 and a molecular weight of 233.18 g/mol. Its IUPAC name is 5-(3-nitrophenyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-nitrophenyl)furan-2-carboxylic acid
PubChem CID776815
Molecular FormulaC11H7NO5
Molecular Weight233.18 g/mol
Exact Mass233.03
IUPAC Name5-(3-nitrophenyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C11H7NO5/c13-11(14)10-5-4-9(17-10)7-2-1-3-8(6-7)12(15)16/h1-6H,(H,13,14)
InChIKeyXWQLGLUTQIKSAJ-UHFFFAOYSA-N
XLogP2.55
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitrophenyl)furan-2-carboxylic acid?
The IUPAC name of 5-(3-nitrophenyl)furan-2-carboxylic acid (CID 776815) is 5-(3-nitrophenyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(3-nitrophenyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(3-nitrophenyl)furan-2-carboxylic acid is O=C(O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 5-(3-nitrophenyl)furan-2-carboxylic acid?
The InChIKey is XWQLGLUTQIKSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO5/c13-11(14)10-5-4-9(17-10)7-2-1-3-8(6-7)12(15)16/h1-6H,(H,13,14).
What are the key properties of 5-(3-nitrophenyl)furan-2-carboxylic acid?
5-(3-nitrophenyl)furan-2-carboxylic acid has a molecular weight of 233.18 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)furan-2-carboxylic acid is sourced from PubChem (CID 776815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).