2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol

C8H18N2O5 — CID 87292821

IUPAC2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol
SMILESCC(C)(CNC(CO)(CO)CO)[N+](=O)[O-]
InChIInChI=1S/C8H18N2O5/c1-7(2,10(14)15)3-9-8(4-11,5-12)6-13/h9,11-13H,3-6H2,1-2H3
InChIKeyKJBASCDDKWPKRT-UHFFFAOYSA-N
MW222.24 g/mol
LogP-1.65
Rot. Bonds7

About 2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol

2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol (PubChem CID 87292821) has the molecular formula C8H18N2O5 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol
PubChem CID87292821
Molecular FormulaC8H18N2O5
Molecular Weight222.24 g/mol
Exact Mass222.12
IUPAC Name2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol
SMILESCC(C)(CNC(CO)(CO)CO)[N+](=O)[O-]
InChIInChI=1S/C8H18N2O5/c1-7(2,10(14)15)3-9-8(4-11,5-12)6-13/h9,11-13H,3-6H2,1-2H3
InChIKeyKJBASCDDKWPKRT-UHFFFAOYSA-N
XLogP-1.65
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol (CID 87292821) is 2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol is CC(C)(CNC(CO)(CO)CO)[N+](=O)[O-].
What is the InChIKey of 2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol?
The InChIKey is KJBASCDDKWPKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O5/c1-7(2,10(14)15)3-9-8(4-11,5-12)6-13/h9,11-13H,3-6H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol?
2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol has a molecular weight of 222.24 g/mol, XLogP of -1.65, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(2-methyl-2-nitropropyl)amino]propane-1,3-diol is sourced from PubChem (CID 87292821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).