(1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate

C11H14N2O5 — CID 4622745

IUPAC(1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate
SMILESCN1CCCC(OC(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C11H14N2O5/c1-12-6-2-3-8(7-12)17-11(14)9-4-5-10(18-9)13(15)16/h4-5,8H,2-3,6-7H2,1H3
InChIKeyFEXDCJWLPVHOLH-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.44
Rot. Bonds3

About (1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate

(1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate (PubChem CID 4622745) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate
PubChem CID4622745
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name(1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate
SMILESCN1CCCC(OC(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C11H14N2O5/c1-12-6-2-3-8(7-12)17-11(14)9-4-5-10(18-9)13(15)16/h4-5,8H,2-3,6-7H2,1H3
InChIKeyFEXDCJWLPVHOLH-UHFFFAOYSA-N
XLogP1.44
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate?
The IUPAC name of (1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate (CID 4622745) is (1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate.
What is the SMILES notation for (1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate?
The canonical SMILES for (1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate is CN1CCCC(OC(=O)c2ccc([N+](=O)[O-])o2)C1.
What is the InChIKey of (1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate?
The InChIKey is FEXDCJWLPVHOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-12-6-2-3-8(7-12)17-11(14)9-4-5-10(18-9)13(15)16/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of (1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate?
(1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate has a molecular weight of 254.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl) 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 4622745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).