5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid

C12H21N3O6 — CID 69107285

IUPAC5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid
SMILESO=C(O)C(=O)CCCN1CCN(CCCO[N+](=O)[O-])CC1
InChIInChI=1S/C12H21N3O6/c16-11(12(17)18)3-1-4-13-6-8-14(9-7-13)5-2-10-21-15(19)20/h1-10H2,(H,17,18)
InChIKeyXJTLUFDEEIOWCD-UHFFFAOYSA-N
MW303.31 g/mol
LogP-0.36
Rot. Bonds10

About 5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid

5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid (PubChem CID 69107285) has the molecular formula C12H21N3O6 and a molecular weight of 303.31 g/mol. Its IUPAC name is 5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid
PubChem CID69107285
Molecular FormulaC12H21N3O6
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid
SMILESO=C(O)C(=O)CCCN1CCN(CCCO[N+](=O)[O-])CC1
InChIInChI=1S/C12H21N3O6/c16-11(12(17)18)3-1-4-13-6-8-14(9-7-13)5-2-10-21-15(19)20/h1-10H2,(H,17,18)
InChIKeyXJTLUFDEEIOWCD-UHFFFAOYSA-N
XLogP-0.36
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.36
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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Related Compounds

5-(4-Methylpiperazino)-2-oxopentanoic acid
CID 21441693
6-(4-Nitrooxypiperidin-1-yl)-2-oxohexanoic acid
CID 69104570
5-(4-Nitrooxypiperidin-1-yl)-2-oxopentanoic acid
CID 69104769
5-[4-(Nitrooxymethyl)piperazin-1-yl]-2-oxopentanoic acid
CID 69106915
6-[4-(Nitrooxymethyl)piperazin-1-yl]-2-oxohexanoic acid
CID 69107125
6-[4-(2-Nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid
CID 69107344
6-[4-(3-Nitrooxypropyl)piperazin-1-yl]-2-oxohexanoic acid
CID 69107355
5-[4-(2-Nitrooxyethyl)piperazin-1-yl]-2-oxopentanoic acid
CID 69107578
4-[4-(3-Nitrooxypropyl)piperazin-1-yl]-2-oxobutanoic acid
CID 69107706

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid?
The IUPAC name of 5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid (CID 69107285) is 5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid.
What is the SMILES notation for 5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid?
The canonical SMILES for 5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid is O=C(O)C(=O)CCCN1CCN(CCCO[N+](=O)[O-])CC1.
What is the InChIKey of 5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid?
The InChIKey is XJTLUFDEEIOWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c16-11(12(17)18)3-1-4-13-6-8-14(9-7-13)5-2-10-21-15(19)20/h1-10H2,(H,17,18).
What are the key properties of 5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid?
5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid has a molecular weight of 303.31 g/mol, XLogP of -0.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-nitrooxypropyl)piperazin-1-yl]-2-oxopentanoic acid is sourced from PubChem (CID 69107285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).