2-(2-methylpropyl)-2-nitropropane-1,3-diol

C7H15NO4 — CID 2783847

IUPAC2-(2-methylpropyl)-2-nitropropane-1,3-diol
SMILESCC(C)CC(CO)(CO)[N+](=O)[O-]
InChIInChI=1S/C7H15NO4/c1-6(2)3-7(4-9,5-10)8(11)12/h6,9-10H,3-5H2,1-2H3
InChIKeyWCKMUIQRIBUCEQ-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.03
Rot. Bonds5

About 2-(2-methylpropyl)-2-nitropropane-1,3-diol

2-(2-methylpropyl)-2-nitropropane-1,3-diol (PubChem CID 2783847) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-(2-methylpropyl)-2-nitropropane-1,3-diol.

Molecular Properties

Compound Name2-(2-methylpropyl)-2-nitropropane-1,3-diol
PubChem CID2783847
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name2-(2-methylpropyl)-2-nitropropane-1,3-diol
SMILESCC(C)CC(CO)(CO)[N+](=O)[O-]
InChIInChI=1S/C7H15NO4/c1-6(2)3-7(4-9,5-10)8(11)12/h6,9-10H,3-5H2,1-2H3
InChIKeyWCKMUIQRIBUCEQ-UHFFFAOYSA-N
XLogP0.03
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.03
H-Bond Donors ≤ 52
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 2-(2-methylpropyl)-2-nitropropane-1,3-diol?
The IUPAC name of 2-(2-methylpropyl)-2-nitropropane-1,3-diol (CID 2783847) is 2-(2-methylpropyl)-2-nitropropane-1,3-diol.
What is the SMILES notation for 2-(2-methylpropyl)-2-nitropropane-1,3-diol?
The canonical SMILES for 2-(2-methylpropyl)-2-nitropropane-1,3-diol is CC(C)CC(CO)(CO)[N+](=O)[O-].
What is the InChIKey of 2-(2-methylpropyl)-2-nitropropane-1,3-diol?
The InChIKey is WCKMUIQRIBUCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4/c1-6(2)3-7(4-9,5-10)8(11)12/h6,9-10H,3-5H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-2-nitropropane-1,3-diol?
2-(2-methylpropyl)-2-nitropropane-1,3-diol has a molecular weight of 177.20 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-2-nitropropane-1,3-diol is sourced from PubChem (CID 2783847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).