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

C11H19N3O6 — CID 69107706

IUPAC4-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxobutanoic acid
SMILESO=C(O)C(=O)CCN1CCN(CCCO[N+](=O)[O-])CC1
InChIInChI=1S/C11H19N3O6/c15-10(11(16)17)2-4-13-7-5-12(6-8-13)3-1-9-20-14(18)19/h1-9H2,(H,16,17)
InChIKeyOZKUCCOWYUZNEX-UHFFFAOYSA-N
MW289.29 g/mol
LogP-0.75
Rot. Bonds9

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

4-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxobutanoic acid (PubChem CID 69107706) has the molecular formula C11H19N3O6 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxobutanoic acid
PubChem CID69107706
Molecular FormulaC11H19N3O6
Molecular Weight289.29 g/mol
Exact Mass289.13
IUPAC Name4-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxobutanoic acid
SMILESO=C(O)C(=O)CCN1CCN(CCCO[N+](=O)[O-])CC1
InChIInChI=1S/C11H19N3O6/c15-10(11(16)17)2-4-13-7-5-12(6-8-13)3-1-9-20-14(18)19/h1-9H2,(H,16,17)
InChIKeyOZKUCCOWYUZNEX-UHFFFAOYSA-N
XLogP-0.75
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 ≤ 5-0.75
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 4-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxobutanoic acid?
The IUPAC name of 4-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxobutanoic acid (CID 69107706) is 4-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxobutanoic acid?
The canonical SMILES for 4-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxobutanoic acid is O=C(O)C(=O)CCN1CCN(CCCO[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxobutanoic acid?
The InChIKey is OZKUCCOWYUZNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O6/c15-10(11(16)17)2-4-13-7-5-12(6-8-13)3-1-9-20-14(18)19/h1-9H2,(H,16,17).
What are the key properties of 4-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxobutanoic acid?
4-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxobutanoic acid has a molecular weight of 289.29 g/mol, XLogP of -0.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxobutanoic acid is sourced from PubChem (CID 69107706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).