5-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid

C11H19N3O6 — CID 69107578

IUPAC5-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid
SMILESO=C(O)C(=O)CCCN1CCN(CCO[N+](=O)[O-])CC1
InChIInChI=1S/C11H19N3O6/c15-10(11(16)17)2-1-3-12-4-6-13(7-5-12)8-9-20-14(18)19/h1-9H2,(H,16,17)
InChIKeyLAVKPMLZTGXLNI-UHFFFAOYSA-N
MW289.29 g/mol
LogP-0.75
Rot. Bonds9

About 5-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid

5-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid (PubChem CID 69107578) has the molecular formula C11H19N3O6 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid
PubChem CID69107578
Molecular FormulaC11H19N3O6
Molecular Weight289.29 g/mol
Exact Mass289.13
IUPAC Name5-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid
SMILESO=C(O)C(=O)CCCN1CCN(CCO[N+](=O)[O-])CC1
InChIInChI=1S/C11H19N3O6/c15-10(11(16)17)2-1-3-12-4-6-13(7-5-12)8-9-20-14(18)19/h1-9H2,(H,16,17)
InChIKeyLAVKPMLZTGXLNI-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': '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-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid?
The IUPAC name of 5-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid (CID 69107578) is 5-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid.
What is the SMILES notation for 5-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid?
The canonical SMILES for 5-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid is O=C(O)C(=O)CCCN1CCN(CCO[N+](=O)[O-])CC1.
What is the InChIKey of 5-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid?
The InChIKey is LAVKPMLZTGXLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O6/c15-10(11(16)17)2-1-3-12-4-6-13(7-5-12)8-9-20-14(18)19/h1-9H2,(H,16,17).
What are the key properties of 5-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid?
5-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic 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 5-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid is sourced from PubChem (CID 69107578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).