[5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone

C16H16N2O4 — CID 791428

IUPAC[5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCC1
InChIInChI=1S/C16H16N2O4/c19-16(17-10-2-1-3-11-17)15-9-8-14(22-15)12-4-6-13(7-5-12)18(20)21/h4-9H,1-3,10-11H2
InChIKeyPSBGZWFDRJNMOX-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.48
Rot. Bonds3

About [5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone

[5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone (PubChem CID 791428) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is [5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone
PubChem CID791428
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name[5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCC1
InChIInChI=1S/C16H16N2O4/c19-16(17-10-2-1-3-11-17)15-9-8-14(22-15)12-4-6-13(7-5-12)18(20)21/h4-9H,1-3,10-11H2
InChIKeyPSBGZWFDRJNMOX-UHFFFAOYSA-N
XLogP3.48
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.48
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 [5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone (CID 791428) is [5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone is O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCC1.
What is the InChIKey of [5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone?
The InChIKey is PSBGZWFDRJNMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-16(17-10-2-1-3-11-17)15-9-8-14(22-15)12-4-6-13(7-5-12)18(20)21/h4-9H,1-3,10-11H2.
What are the key properties of [5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone?
[5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone has a molecular weight of 300.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 791428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).