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

C15H14N2O6 — CID 174587117

IUPAC4-[4-[formyl-(5-nitrofuran-2-yl)amino]phenyl]butanoic acid
SMILESO=CN(c1ccc(CCCC(=O)O)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H14N2O6/c18-10-16(13-8-9-14(23-13)17(21)22)12-6-4-11(5-7-12)2-1-3-15(19)20/h4-10H,1-3H2,(H,19,20)
InChIKeyYJBNUUWTQWJUPP-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.89
Rot. Bonds8

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

4-[4-[formyl-(5-nitrofuran-2-yl)amino]phenyl]butanoic acid (PubChem CID 174587117) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-[4-[formyl-(5-nitrofuran-2-yl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[formyl-(5-nitrofuran-2-yl)amino]phenyl]butanoic acid
PubChem CID174587117
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name4-[4-[formyl-(5-nitrofuran-2-yl)amino]phenyl]butanoic acid
SMILESO=CN(c1ccc(CCCC(=O)O)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H14N2O6/c18-10-16(13-8-9-14(23-13)17(21)22)12-6-4-11(5-7-12)2-1-3-15(19)20/h4-10H,1-3H2,(H,19,20)
InChIKeyYJBNUUWTQWJUPP-UHFFFAOYSA-N
XLogP2.89
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.89
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-[4-[formyl-(5-nitrofuran-2-yl)amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-[formyl-(5-nitrofuran-2-yl)amino]phenyl]butanoic acid (CID 174587117) is 4-[4-[formyl-(5-nitrofuran-2-yl)amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[formyl-(5-nitrofuran-2-yl)amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[formyl-(5-nitrofuran-2-yl)amino]phenyl]butanoic acid is O=CN(c1ccc(CCCC(=O)O)cc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 4-[4-[formyl-(5-nitrofuran-2-yl)amino]phenyl]butanoic acid?
The InChIKey is YJBNUUWTQWJUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c18-10-16(13-8-9-14(23-13)17(21)22)12-6-4-11(5-7-12)2-1-3-15(19)20/h4-10H,1-3H2,(H,19,20).
What are the key properties of 4-[4-[formyl-(5-nitrofuran-2-yl)amino]phenyl]butanoic acid?
4-[4-[formyl-(5-nitrofuran-2-yl)amino]phenyl]butanoic acid has a molecular weight of 318.29 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[formyl-(5-nitrofuran-2-yl)amino]phenyl]butanoic acid is sourced from PubChem (CID 174587117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).