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

C11H19N3O6 — CID 69107125

IUPAC6-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxohexanoic acid
SMILESO=C(O)C(=O)CCCCN1CCN(CO[N+](=O)[O-])CC1
InChIInChI=1S/C11H19N3O6/c15-10(11(16)17)3-1-2-4-12-5-7-13(8-6-12)9-20-14(18)19/h1-9H2,(H,16,17)
InChIKeySDDYJPBHJOFRGU-UHFFFAOYSA-N
MW289.29 g/mol
LogP-0.41
Rot. Bonds9

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

6-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxohexanoic acid (PubChem CID 69107125) has the molecular formula C11H19N3O6 and a molecular weight of 289.29 g/mol. Its IUPAC name is 6-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxohexanoic acid.

Molecular Properties

Compound Name6-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxohexanoic acid
PubChem CID69107125
Molecular FormulaC11H19N3O6
Molecular Weight289.29 g/mol
Exact Mass289.13
IUPAC Name6-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxohexanoic acid
SMILESO=C(O)C(=O)CCCCN1CCN(CO[N+](=O)[O-])CC1
InChIInChI=1S/C11H19N3O6/c15-10(11(16)17)3-1-2-4-12-5-7-13(8-6-12)9-20-14(18)19/h1-9H2,(H,16,17)
InChIKeySDDYJPBHJOFRGU-UHFFFAOYSA-N
XLogP-0.41
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-0.41
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-(nitrooxymethyl)piperazin-1-yl]-2-oxohexanoic acid?
The IUPAC name of 6-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxohexanoic acid (CID 69107125) is 6-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxohexanoic acid.
What is the SMILES notation for 6-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxohexanoic acid?
The canonical SMILES for 6-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxohexanoic acid is O=C(O)C(=O)CCCCN1CCN(CO[N+](=O)[O-])CC1.
What is the InChIKey of 6-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxohexanoic acid?
The InChIKey is SDDYJPBHJOFRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O6/c15-10(11(16)17)3-1-2-4-12-5-7-13(8-6-12)9-20-14(18)19/h1-9H2,(H,16,17).
What are the key properties of 6-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxohexanoic acid?
6-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxohexanoic acid has a molecular weight of 289.29 g/mol, XLogP of -0.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxohexanoic acid is sourced from PubChem (CID 69107125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).