5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid

C10H16N2O6 — CID 69104769

IUPAC5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid
SMILESO=C(O)C(=O)CCCN1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H16N2O6/c13-9(10(14)15)2-1-5-11-6-3-8(4-7-11)18-12(16)17/h8H,1-7H2,(H,14,15)
InChIKeyHEXMFMRPRCPVDD-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.09
Rot. Bonds7

About 5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid

5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid (PubChem CID 69104769) has the molecular formula C10H16N2O6 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid
PubChem CID69104769
Molecular FormulaC10H16N2O6
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid
SMILESO=C(O)C(=O)CCCN1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H16N2O6/c13-9(10(14)15)2-1-5-11-6-3-8(4-7-11)18-12(16)17/h8H,1-7H2,(H,14,15)
InChIKeyHEXMFMRPRCPVDD-UHFFFAOYSA-N
XLogP0.09
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid?
The IUPAC name of 5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid (CID 69104769) is 5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid.
What is the SMILES notation for 5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid?
The canonical SMILES for 5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid is O=C(O)C(=O)CCCN1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of 5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid?
The InChIKey is HEXMFMRPRCPVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O6/c13-9(10(14)15)2-1-5-11-6-3-8(4-7-11)18-12(16)17/h8H,1-7H2,(H,14,15).
What are the key properties of 5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid?
5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid has a molecular weight of 260.25 g/mol, XLogP of 0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrooxypiperidin-1-yl)-2-oxopentanoic acid is sourced from PubChem (CID 69104769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).