(4-aminophenyl) 5-nitrofuran-2-carboxylate

C11H8N2O5 — CID 57030028

IUPAC(4-aminophenyl) 5-nitrofuran-2-carboxylate
SMILESNc1ccc(OC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C11H8N2O5/c12-7-1-3-8(4-2-7)17-11(14)9-5-6-10(18-9)13(15)16/h1-6H,12H2
InChIKeyXHPUKYJRAZBDHA-UHFFFAOYSA-N
MW248.19 g/mol
LogP1.99
Rot. Bonds3

About (4-aminophenyl) 5-nitrofuran-2-carboxylate

(4-aminophenyl) 5-nitrofuran-2-carboxylate (PubChem CID 57030028) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is (4-aminophenyl) 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name(4-aminophenyl) 5-nitrofuran-2-carboxylate
PubChem CID57030028
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name(4-aminophenyl) 5-nitrofuran-2-carboxylate
SMILESNc1ccc(OC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C11H8N2O5/c12-7-1-3-8(4-2-7)17-11(14)9-5-6-10(18-9)13(15)16/h1-6H,12H2
InChIKeyXHPUKYJRAZBDHA-UHFFFAOYSA-N
XLogP1.99
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097105
[4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate
CID 101229597
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
(2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097436
phenacyl 5-nitrofuran-2-carboxylate
CID 804298
thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate
CID 2375133
[methyl-(5-nitrofuran-2-carbonyl)amino] 5-nitrofuran-2-carboxylate
CID 53323017
(2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate
CID 16961796
octyl 5-nitrofuran-2-carboxylate
CID 5106395
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
[2-(2-chlorophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454834
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 5-nitrofuran-2-carboxylate?
The IUPAC name of (4-aminophenyl) 5-nitrofuran-2-carboxylate (CID 57030028) is (4-aminophenyl) 5-nitrofuran-2-carboxylate.
What is the SMILES notation for (4-aminophenyl) 5-nitrofuran-2-carboxylate?
The canonical SMILES for (4-aminophenyl) 5-nitrofuran-2-carboxylate is Nc1ccc(OC(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of (4-aminophenyl) 5-nitrofuran-2-carboxylate?
The InChIKey is XHPUKYJRAZBDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c12-7-1-3-8(4-2-7)17-11(14)9-5-6-10(18-9)13(15)16/h1-6H,12H2.
What are the key properties of (4-aminophenyl) 5-nitrofuran-2-carboxylate?
(4-aminophenyl) 5-nitrofuran-2-carboxylate has a molecular weight of 248.19 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 57030028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).