3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine

C12H18N2O4 — CID 62357016

IUPAC3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine
SMILESO=[N+]([O-])c1ccc(COCCC2CCCNC2)o1
InChIInChI=1S/C12H18N2O4/c15-14(16)12-4-3-11(18-12)9-17-7-5-10-2-1-6-13-8-10/h3-4,10,13H,1-2,5-9H2
InChIKeyNIRKCADRYBDKJY-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.09
Rot. Bonds6

About 3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine

3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine (PubChem CID 62357016) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine.

Molecular Properties

Compound Name3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine
PubChem CID62357016
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine
SMILESO=[N+]([O-])c1ccc(COCCC2CCCNC2)o1
InChIInChI=1S/C12H18N2O4/c15-14(16)12-4-3-11(18-12)9-17-7-5-10-2-1-6-13-8-10/h3-4,10,13H,1-2,5-9H2
InChIKeyNIRKCADRYBDKJY-UHFFFAOYSA-N
XLogP2.09
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
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

3-[2-[2-(4-nitrophenyl)ethoxy]ethyl]piperidine
CID 62357182
N-[(5-nitrofuran-2-yl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106639706
(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine
CID 86321527
(3S)-3-(2-phenylmethoxyethyl)piperidine
CID 26192382
3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine
CID 114795921
(3S)-3-[2-[(4-iodophenyl)methoxy]ethyl]piperidine
CID 86321735
N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine
CID 63638343
(3S)-3-[2-[(4-methylphenyl)methoxy]ethyl]piperidine
CID 86320853
7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole
CID 62358034
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]piperidine
CID 62356704
3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine
CID 114795960
3-[2-(5-chloro-2-nitrophenoxy)ethyl]piperidine
CID 62357045

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine?
The IUPAC name of 3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine (CID 62357016) is 3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine.
What is the SMILES notation for 3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine?
The canonical SMILES for 3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine is O=[N+]([O-])c1ccc(COCCC2CCCNC2)o1.
What is the InChIKey of 3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine?
The InChIKey is NIRKCADRYBDKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c15-14(16)12-4-3-11(18-12)9-17-7-5-10-2-1-6-13-8-10/h3-4,10,13H,1-2,5-9H2.
What are the key properties of 3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine?
3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine has a molecular weight of 254.29 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]piperidine is sourced from PubChem (CID 62357016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).