4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid

C9H10N2O6 — CID 20848189

IUPAC4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid
SMILESO=CN(CCCC(=O)O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H10N2O6/c12-6-10(5-1-2-9(13)14)7-3-4-8(17-7)11(15)16/h3-4,6H,1-2,5H2,(H,13,14)
InChIKeyZAFJUDDWBNTHNE-UHFFFAOYSA-N
MW242.19 g/mol
LogP1.02
Rot. Bonds7

About 4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid

4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid (PubChem CID 20848189) has the molecular formula C9H10N2O6 and a molecular weight of 242.19 g/mol. Its IUPAC name is 4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid
PubChem CID20848189
Molecular FormulaC9H10N2O6
Molecular Weight242.19 g/mol
Exact Mass242.05
IUPAC Name4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid
SMILESO=CN(CCCC(=O)O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H10N2O6/c12-6-10(5-1-2-9(13)14)7-3-4-8(17-7)11(15)16/h3-4,6H,1-2,5H2,(H,13,14)
InChIKeyZAFJUDDWBNTHNE-UHFFFAOYSA-N
XLogP1.02
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid?
The IUPAC name of 4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid (CID 20848189) is 4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid is O=CN(CCCC(=O)O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid?
The InChIKey is ZAFJUDDWBNTHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6/c12-6-10(5-1-2-9(13)14)7-3-4-8(17-7)11(15)16/h3-4,6H,1-2,5H2,(H,13,14).
What are the key properties of 4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid?
4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid has a molecular weight of 242.19 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[formyl-(5-nitrofuran-2-yl)amino]butanoic acid is sourced from PubChem (CID 20848189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).