tert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium

C8H19N2O4+ — CID 6925909

IUPACtert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium
SMILESCC(C)(C)[NH2+]CC(CO)(CO)[N+](=O)[O-]
InChIInChI=1S/C8H18N2O4/c1-7(2,3)9-4-8(5-11,6-12)10(13)14/h9,11-12H,4-6H2,1-3H3/p+1
InChIKeyBEQKUQVHBDEYRF-UHFFFAOYSA-O
MW207.25 g/mol
LogP-1.65
Rot. Bonds5

About tert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium

tert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium (PubChem CID 6925909) has the molecular formula C8H19N2O4+ and a molecular weight of 207.25 g/mol. Its IUPAC name is tert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium.

Molecular Properties

Compound Nametert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium
PubChem CID6925909
Molecular FormulaC8H19N2O4+
Molecular Weight207.25 g/mol
Exact Mass207.13
IUPAC Nametert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium
SMILESCC(C)(C)[NH2+]CC(CO)(CO)[N+](=O)[O-]
InChIInChI=1S/C8H18N2O4/c1-7(2,3)9-4-8(5-11,6-12)10(13)14/h9,11-12H,4-6H2,1-3H3/p+1
InChIKeyBEQKUQVHBDEYRF-UHFFFAOYSA-O
XLogP-1.65
TPSA100.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 tert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium?
The IUPAC name of tert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium (CID 6925909) is tert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium.
What is the SMILES notation for tert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium?
The canonical SMILES for tert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium is CC(C)(C)[NH2+]CC(CO)(CO)[N+](=O)[O-].
What is the InChIKey of tert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium?
The InChIKey is BEQKUQVHBDEYRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H18N2O4/c1-7(2,3)9-4-8(5-11,6-12)10(13)14/h9,11-12H,4-6H2,1-3H3/p+1.
What are the key properties of tert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium?
tert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium has a molecular weight of 207.25 g/mol, XLogP of -1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl]azanium is sourced from PubChem (CID 6925909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).