octyl 5-nitrofuran-2-carboxylate

C13H19NO5 — CID 5106395

IUPACoctyl 5-nitrofuran-2-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H19NO5/c1-2-3-4-5-6-7-10-18-13(15)11-8-9-12(19-11)14(16)17/h8-9H,2-7,10H2,1H3
InChIKeyZIYTZLKLAGMCTD-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.71
Rot. Bonds9

About octyl 5-nitrofuran-2-carboxylate

octyl 5-nitrofuran-2-carboxylate (PubChem CID 5106395) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is octyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Nameoctyl 5-nitrofuran-2-carboxylate
PubChem CID5106395
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Nameoctyl 5-nitrofuran-2-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H19NO5/c1-2-3-4-5-6-7-10-18-13(15)11-8-9-12(19-11)14(16)17/h8-9H,2-7,10H2,1H3
InChIKeyZIYTZLKLAGMCTD-UHFFFAOYSA-N
XLogP3.71
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-octoxyphenoxy)carbonylphenyl] 5-nitrofuran-2-carboxylate
CID 101229597
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
phenacyl 5-nitrofuran-2-carboxylate
CID 804298
3-(2-methyl-4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate
CID 30339524
thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate
CID 2375133
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
[methyl-(5-nitrofuran-2-carbonyl)amino] 5-nitrofuran-2-carboxylate
CID 53323017
octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65375670
[2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 1350815

Frequently Asked Questions

What is the IUPAC name of octyl 5-nitrofuran-2-carboxylate?
The IUPAC name of octyl 5-nitrofuran-2-carboxylate (CID 5106395) is octyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for octyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for octyl 5-nitrofuran-2-carboxylate is CCCCCCCCOC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of octyl 5-nitrofuran-2-carboxylate?
The InChIKey is ZIYTZLKLAGMCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-2-3-4-5-6-7-10-18-13(15)11-8-9-12(19-11)14(16)17/h8-9H,2-7,10H2,1H3.
What are the key properties of octyl 5-nitrofuran-2-carboxylate?
octyl 5-nitrofuran-2-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 5106395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).