3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol

C12H24N4O6 — CID 88547856

IUPAC3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol
SMILESCC(CO)(CN1CCN(CC(C)(CO)[N+](=O)[O-])CC1)[N+](=O)[O-]
InChIInChI=1S/C12H24N4O6/c1-11(9-17,15(19)20)7-13-3-5-14(6-4-13)8-12(2,10-18)16(21)22/h17-18H,3-10H2,1-2H3
InChIKeyTUUGNRQYQDPHMZ-UHFFFAOYSA-N
MW320.35 g/mol
LogP-1.34
Rot. Bonds8

About 3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol

3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol (PubChem CID 88547856) has the molecular formula C12H24N4O6 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol.

Molecular Properties

Compound Name3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol
PubChem CID88547856
Molecular FormulaC12H24N4O6
Molecular Weight320.35 g/mol
Exact Mass320.17
IUPAC Name3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol
SMILESCC(CO)(CN1CCN(CC(C)(CO)[N+](=O)[O-])CC1)[N+](=O)[O-]
InChIInChI=1S/C12H24N4O6/c1-11(9-17,15(19)20)7-13-3-5-14(6-4-13)8-12(2,10-18)16(21)22/h17-18H,3-10H2,1-2H3
InChIKeyTUUGNRQYQDPHMZ-UHFFFAOYSA-N
XLogP-1.34
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol?
The IUPAC name of 3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol (CID 88547856) is 3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol.
What is the SMILES notation for 3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol?
The canonical SMILES for 3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol is CC(CO)(CN1CCN(CC(C)(CO)[N+](=O)[O-])CC1)[N+](=O)[O-].
What is the InChIKey of 3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol?
The InChIKey is TUUGNRQYQDPHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O6/c1-11(9-17,15(19)20)7-13-3-5-14(6-4-13)8-12(2,10-18)16(21)22/h17-18H,3-10H2,1-2H3.
What are the key properties of 3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol?
3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol has a molecular weight of 320.35 g/mol, XLogP of -1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxy-2-methyl-2-nitropropyl)piperazin-1-yl]-2-methyl-2-nitropropan-1-ol is sourced from PubChem (CID 88547856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).