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

C13H11NO5 — CID 47097105

IUPAC(4-ethylphenyl) 5-nitrofuran-2-carboxylate
SMILESCCc1ccc(OC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H11NO5/c1-2-9-3-5-10(6-4-9)18-13(15)11-7-8-12(19-11)14(16)17/h3-8H,2H2,1H3
InChIKeyXLWQFOIIVPZBCH-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.97
Rot. Bonds4

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

(4-ethylphenyl) 5-nitrofuran-2-carboxylate (PubChem CID 47097105) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is (4-ethylphenyl) 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) 5-nitrofuran-2-carboxylate
PubChem CID47097105
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name(4-ethylphenyl) 5-nitrofuran-2-carboxylate
SMILESCCc1ccc(OC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H11NO5/c1-2-9-3-5-10(6-4-9)18-13(15)11-7-8-12(19-11)14(16)17/h3-8H,2H2,1H3
InChIKeyXLWQFOIIVPZBCH-UHFFFAOYSA-N
XLogP2.97
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-aminophenyl) 5-nitrofuran-2-carboxylate
CID 57030028
[4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate
CID 101229597
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362
octyl 5-nitrofuran-2-carboxylate
CID 5106395
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
(2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097436
[methyl-(5-nitrofuran-2-carbonyl)amino] 5-nitrofuran-2-carboxylate
CID 53323017
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454789
2-[chloro-(4-ethylphenyl)methyl]-5-nitrofuran
CID 61086008
phenacyl 5-nitrofuran-2-carboxylate
CID 804298
thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate
CID 2375133
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 5-nitrofuran-2-carboxylate?
The IUPAC name of (4-ethylphenyl) 5-nitrofuran-2-carboxylate (CID 47097105) is (4-ethylphenyl) 5-nitrofuran-2-carboxylate.
What is the SMILES notation for (4-ethylphenyl) 5-nitrofuran-2-carboxylate?
The canonical SMILES for (4-ethylphenyl) 5-nitrofuran-2-carboxylate is CCc1ccc(OC(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of (4-ethylphenyl) 5-nitrofuran-2-carboxylate?
The InChIKey is XLWQFOIIVPZBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-2-9-3-5-10(6-4-9)18-13(15)11-7-8-12(19-11)14(16)17/h3-8H,2H2,1H3.
What are the key properties of (4-ethylphenyl) 5-nitrofuran-2-carboxylate?
(4-ethylphenyl) 5-nitrofuran-2-carboxylate has a molecular weight of 261.23 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 47097105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).