6-(2-butoxyphenyl)-5-nitropiperidin-2-one

C15H20N2O4 — CID 2906658

IUPAC6-(2-butoxyphenyl)-5-nitropiperidin-2-one
SMILESCCCCOc1ccccc1C1NC(=O)CCC1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-2-3-10-21-13-7-5-4-6-11(13)15-12(17(19)20)8-9-14(18)16-15/h4-7,12,15H,2-3,8-10H2,1H3,(H,16,18)
InChIKeyATMZHVLDKMDMSD-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.46
Rot. Bonds6

About 6-(2-butoxyphenyl)-5-nitropiperidin-2-one

6-(2-butoxyphenyl)-5-nitropiperidin-2-one (PubChem CID 2906658) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 6-(2-butoxyphenyl)-5-nitropiperidin-2-one.

Molecular Properties

Compound Name6-(2-butoxyphenyl)-5-nitropiperidin-2-one
PubChem CID2906658
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name6-(2-butoxyphenyl)-5-nitropiperidin-2-one
SMILESCCCCOc1ccccc1C1NC(=O)CCC1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-2-3-10-21-13-7-5-4-6-11(13)15-12(17(19)20)8-9-14(18)16-15/h4-7,12,15H,2-3,8-10H2,1H3,(H,16,18)
InChIKeyATMZHVLDKMDMSD-UHFFFAOYSA-N
XLogP2.46
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 6-(2-butoxyphenyl)-5-nitropiperidin-2-one?
The IUPAC name of 6-(2-butoxyphenyl)-5-nitropiperidin-2-one (CID 2906658) is 6-(2-butoxyphenyl)-5-nitropiperidin-2-one.
What is the SMILES notation for 6-(2-butoxyphenyl)-5-nitropiperidin-2-one?
The canonical SMILES for 6-(2-butoxyphenyl)-5-nitropiperidin-2-one is CCCCOc1ccccc1C1NC(=O)CCC1[N+](=O)[O-].
What is the InChIKey of 6-(2-butoxyphenyl)-5-nitropiperidin-2-one?
The InChIKey is ATMZHVLDKMDMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-3-10-21-13-7-5-4-6-11(13)15-12(17(19)20)8-9-14(18)16-15/h4-7,12,15H,2-3,8-10H2,1H3,(H,16,18).
What are the key properties of 6-(2-butoxyphenyl)-5-nitropiperidin-2-one?
6-(2-butoxyphenyl)-5-nitropiperidin-2-one has a molecular weight of 292.34 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-butoxyphenyl)-5-nitropiperidin-2-one is sourced from PubChem (CID 2906658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).