6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid

C11H18N2O6 — CID 69104570

IUPAC6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid
SMILESO=C(O)C(=O)CCCCN1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C11H18N2O6/c14-10(11(15)16)3-1-2-6-12-7-4-9(5-8-12)19-13(17)18/h9H,1-8H2,(H,15,16)
InChIKeyDATVHLMGRQJBAC-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.48
Rot. Bonds8

About 6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid

6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid (PubChem CID 69104570) has the molecular formula C11H18N2O6 and a molecular weight of 274.27 g/mol. Its IUPAC name is 6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid.

Molecular Properties

Compound Name6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid
PubChem CID69104570
Molecular FormulaC11H18N2O6
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Name6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid
SMILESO=C(O)C(=O)CCCCN1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C11H18N2O6/c14-10(11(15)16)3-1-2-6-12-7-4-9(5-8-12)19-13(17)18/h9H,1-8H2,(H,15,16)
InChIKeyDATVHLMGRQJBAC-UHFFFAOYSA-N
XLogP0.48
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-5-[3-(4-nitrooxypiperidin-1-yl)propoxy]-5-oxopentanoic acid;dihydrochloride
CID 69332828
5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid
CID 69107285
[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl] nitrate
CID 58812433
2-amino-5-(4-nitrooxypiperidin-1-yl)-5-oxopentanoic acid
CID 72979312
4-[4-(4-nitrophenoxy)piperidin-1-yl]butanoic acid
CID 119139219
11-(4-methoxypiperidin-1-yl)undecan-3-one
CID 171786440
6-(aziridin-1-yl)hexanoic acid
CID 141385441
(1-propan-2-ylpiperidin-4-yl) nitrate
CID 67827225
5-[4-(3-aminopropoxy)piperidin-1-yl]pentanamide
CID 114281721
4-(3-methoxypyrrolidin-1-yl)butanoic acid
CID 103535134
2-(1-heptylpiperidin-4-yl)oxyacetic acid
CID 63905083
2-oxononadecanedioic acid
CID 19882771

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid?
The IUPAC name of 6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid (CID 69104570) is 6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid.
What is the SMILES notation for 6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid?
The canonical SMILES for 6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid is O=C(O)C(=O)CCCCN1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of 6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid?
The InChIKey is DATVHLMGRQJBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6/c14-10(11(15)16)3-1-2-6-12-7-4-9(5-8-12)19-13(17)18/h9H,1-8H2,(H,15,16).
What are the key properties of 6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid?
6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid has a molecular weight of 274.27 g/mol, XLogP of 0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrooxypiperidin-1-yl)-2-oxohexanoic acid is sourced from PubChem (CID 69104570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).