6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid

C12H21N3O6 — CID 69107344

IUPAC6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid
SMILESO=C(O)C(=O)CCCCN1CCN(CCO[N+](=O)[O-])CC1
InChIInChI=1S/C12H21N3O6/c16-11(12(17)18)3-1-2-4-13-5-7-14(8-6-13)9-10-21-15(19)20/h1-10H2,(H,17,18)
InChIKeySENHDIHXKYIQFY-UHFFFAOYSA-N
MW303.31 g/mol
LogP-0.36
Rot. Bonds10

About 6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid

6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid (PubChem CID 69107344) has the molecular formula C12H21N3O6 and a molecular weight of 303.31 g/mol. Its IUPAC name is 6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid.

Molecular Properties

Compound Name6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid
PubChem CID69107344
Molecular FormulaC12H21N3O6
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid
SMILESO=C(O)C(=O)CCCCN1CCN(CCO[N+](=O)[O-])CC1
InChIInChI=1S/C12H21N3O6/c16-11(12(17)18)3-1-2-4-13-5-7-14(8-6-13)9-10-21-15(19)20/h1-10H2,(H,17,18)
InChIKeySENHDIHXKYIQFY-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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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid?
The IUPAC name of 6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid (CID 69107344) is 6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid.
What is the SMILES notation for 6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid?
The canonical SMILES for 6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid is O=C(O)C(=O)CCCCN1CCN(CCO[N+](=O)[O-])CC1.
What is the InChIKey of 6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid?
The InChIKey is SENHDIHXKYIQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c16-11(12(17)18)3-1-2-4-13-5-7-14(8-6-13)9-10-21-15(19)20/h1-10H2,(H,17,18).
What are the key properties of 6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid?
6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic 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 6-[4-(2-nitrooxyethyl)piperazin-1-yl]-2-oxohexanoic acid is sourced from PubChem (CID 69107344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).