(4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate

C13H8N2O5 — CID 2375919

IUPAC(4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate
SMILESN#Cc1ccc(COC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H8N2O5/c14-7-9-1-3-10(4-2-9)8-19-13(16)11-5-6-12(20-11)15(17)18/h1-6H,8H2
InChIKeyOBQPICNUOBOYOT-UHFFFAOYSA-N
MW272.22 g/mol
LogP2.42
Rot. Bonds4

About (4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate

(4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate (PubChem CID 2375919) has the molecular formula C13H8N2O5 and a molecular weight of 272.22 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate
PubChem CID2375919
Molecular FormulaC13H8N2O5
Molecular Weight272.22 g/mol
Exact Mass272.04
IUPAC Name(4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate
SMILESN#Cc1ccc(COC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H8N2O5/c14-7-9-1-3-10(4-2-9)8-19-13(16)11-5-6-12(20-11)15(17)18/h1-6H,8H2
InChIKeyOBQPICNUOBOYOT-UHFFFAOYSA-N
XLogP2.42
TPSA106.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate
CID 2375133
N-(4-cyanophenyl)-N-methyl-5-nitrofuran-2-carboxamide
CID 62983455
4-[(5-nitrofuran-2-yl)methoxy]benzonitrile
CID 43143176
octyl 5-nitrofuran-2-carboxylate
CID 5106395
(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 2673309
[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate
CID 55730432
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrofuran-2-carboxylate
CID 9454803
phenacyl 5-nitrofuran-2-carboxylate
CID 804298
(2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2418183

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate (CID 2375919) is (4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate is N#Cc1ccc(COC(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate?
The InChIKey is OBQPICNUOBOYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O5/c14-7-9-1-3-10(4-2-9)8-19-13(16)11-5-6-12(20-11)15(17)18/h1-6H,8H2.
What are the key properties of (4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate?
(4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate has a molecular weight of 272.22 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2375919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).