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

C12H21N3O6 — CID 69107339

IUPAC4-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid
SMILESCCC(CC(=O)C(=O)O)N1CCN(CCO[N+](=O)[O-])CC1
InChIInChI=1S/C12H21N3O6/c1-2-10(9-11(16)12(17)18)14-5-3-13(4-6-14)7-8-21-15(19)20/h10H,2-9H2,1H3,(H,17,18)
InChIKeyRQPDYGWQJOQWLT-UHFFFAOYSA-N
MW303.31 g/mol
LogP-0.37
Rot. Bonds9

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

4-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid (PubChem CID 69107339) has the molecular formula C12H21N3O6 and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid.

Molecular Properties

Compound Name4-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid
PubChem CID69107339
Molecular FormulaC12H21N3O6
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name4-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid
SMILESCCC(CC(=O)C(=O)O)N1CCN(CCO[N+](=O)[O-])CC1
InChIInChI=1S/C12H21N3O6/c1-2-10(9-11(16)12(17)18)14-5-3-13(4-6-14)7-8-21-15(19)20/h10H,2-9H2,1H3,(H,17,18)
InChIKeyRQPDYGWQJOQWLT-UHFFFAOYSA-N
XLogP-0.37
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.37
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 4-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid?
The IUPAC name of 4-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid (CID 69107339) is 4-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid.
What is the SMILES notation for 4-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid?
The canonical SMILES for 4-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid is CCC(CC(=O)C(=O)O)N1CCN(CCO[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid?
The InChIKey is RQPDYGWQJOQWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-2-10(9-11(16)12(17)18)14-5-3-13(4-6-14)7-8-21-15(19)20/h10H,2-9H2,1H3,(H,17,18).
What are the key properties of 4-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid?
4-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid has a molecular weight of 303.31 g/mol, XLogP of -0.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid is sourced from PubChem (CID 69107339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).