1-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine

C16H18N2O3 — CID 782314

IUPAC1-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine
SMILESO=[N+]([O-])c1cccc(-c2ccc(CN3CCCCC3)o2)c1
InChIInChI=1S/C16H18N2O3/c19-18(20)14-6-4-5-13(11-14)16-8-7-15(21-16)12-17-9-2-1-3-10-17/h4-8,11H,1-3,9-10,12H2
InChIKeyBYOTVKDBQXTBEC-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.84
Rot. Bonds4

About 1-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine

1-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine (PubChem CID 782314) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine
PubChem CID782314
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine
SMILESO=[N+]([O-])c1cccc(-c2ccc(CN3CCCCC3)o2)c1
InChIInChI=1S/C16H18N2O3/c19-18(20)14-6-4-5-13(11-14)16-8-7-15(21-16)12-17-9-2-1-3-10-17/h4-8,11H,1-3,9-10,12H2
InChIKeyBYOTVKDBQXTBEC-UHFFFAOYSA-N
XLogP3.84
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine?
The IUPAC name of 1-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine (CID 782314) is 1-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine.
What is the SMILES notation for 1-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine?
The canonical SMILES for 1-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine is O=[N+]([O-])c1cccc(-c2ccc(CN3CCCCC3)o2)c1.
What is the InChIKey of 1-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine?
The InChIKey is BYOTVKDBQXTBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-18(20)14-6-4-5-13(11-14)16-8-7-15(21-16)12-17-9-2-1-3-10-17/h4-8,11H,1-3,9-10,12H2.
What are the key properties of 1-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine?
1-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine has a molecular weight of 286.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-nitrophenyl)furan-2-yl]methyl]piperidine is sourced from PubChem (CID 782314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).