6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid

C13H23N3O6 — CID 69107355

IUPAC6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid
SMILESO=C(O)C(=O)CCCCN1CCN(CCCO[N+](=O)[O-])CC1
InChIInChI=1S/C13H23N3O6/c17-12(13(18)19)4-1-2-5-14-7-9-15(10-8-14)6-3-11-22-16(20)21/h1-11H2,(H,18,19)
InChIKeyDVKKHHYJEWRVRH-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.03
Rot. Bonds11

About 6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid

6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid (PubChem CID 69107355) has the molecular formula C13H23N3O6 and a molecular weight of 317.34 g/mol. Its IUPAC name is 6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid.

Molecular Properties

Compound Name6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid
PubChem CID69107355
Molecular FormulaC13H23N3O6
Molecular Weight317.34 g/mol
Exact Mass317.16
IUPAC Name6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid
SMILESO=C(O)C(=O)CCCCN1CCN(CCCO[N+](=O)[O-])CC1
InChIInChI=1S/C13H23N3O6/c17-12(13(18)19)4-1-2-5-14-7-9-15(10-8-14)6-3-11-22-16(20)21/h1-11H2,(H,18,19)
InChIKeyDVKKHHYJEWRVRH-UHFFFAOYSA-N
XLogP0.03
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid?
The IUPAC name of 6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid (CID 69107355) is 6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid.
What is the SMILES notation for 6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid?
The canonical SMILES for 6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid is O=C(O)C(=O)CCCCN1CCN(CCCO[N+](=O)[O-])CC1.
What is the InChIKey of 6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid?
The InChIKey is DVKKHHYJEWRVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O6/c17-12(13(18)19)4-1-2-5-14-7-9-15(10-8-14)6-3-11-22-16(20)21/h1-11H2,(H,18,19).
What are the key properties of 6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid?
6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid has a molecular weight of 317.34 g/mol, XLogP of 0.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid is sourced from PubChem (CID 69107355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).