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

C10H17N3O6 — CID 69106915

IUPAC5-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxopentanoic acid
SMILESO=C(O)C(=O)CCCN1CCN(CO[N+](=O)[O-])CC1
InChIInChI=1S/C10H17N3O6/c14-9(10(15)16)2-1-3-11-4-6-12(7-5-11)8-19-13(17)18/h1-8H2,(H,15,16)
InChIKeyPUWSUVYKFRTXMM-UHFFFAOYSA-N
MW275.26 g/mol
LogP-0.80
Rot. Bonds8

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

5-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxopentanoic acid (PubChem CID 69106915) has the molecular formula C10H17N3O6 and a molecular weight of 275.26 g/mol. Its IUPAC name is 5-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxopentanoic acid
PubChem CID69106915
Molecular FormulaC10H17N3O6
Molecular Weight275.26 g/mol
Exact Mass275.11
IUPAC Name5-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxopentanoic acid
SMILESO=C(O)C(=O)CCCN1CCN(CO[N+](=O)[O-])CC1
InChIInChI=1S/C10H17N3O6/c14-9(10(15)16)2-1-3-11-4-6-12(7-5-11)8-19-13(17)18/h1-8H2,(H,15,16)
InChIKeyPUWSUVYKFRTXMM-UHFFFAOYSA-N
XLogP-0.80
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-0.80
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-(nitrooxymethyl)piperazin-1-yl]-2-oxopentanoic acid?
The IUPAC name of 5-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxopentanoic acid (CID 69106915) is 5-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxopentanoic acid.
What is the SMILES notation for 5-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxopentanoic acid?
The canonical SMILES for 5-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxopentanoic acid is O=C(O)C(=O)CCCN1CCN(CO[N+](=O)[O-])CC1.
What is the InChIKey of 5-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxopentanoic acid?
The InChIKey is PUWSUVYKFRTXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O6/c14-9(10(15)16)2-1-3-11-4-6-12(7-5-11)8-19-13(17)18/h1-8H2,(H,15,16).
What are the key properties of 5-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxopentanoic acid?
5-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxopentanoic acid has a molecular weight of 275.26 g/mol, XLogP of -0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(nitrooxymethyl)piperazin-1-yl]-2-oxopentanoic acid is sourced from PubChem (CID 69106915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).