2-(2-methyl-1,1-dinitropropan-2-yl)phenol

C10H12N2O5 — CID 88684707

IUPAC2-(2-methyl-1,1-dinitropropan-2-yl)phenol
SMILESCC(C)(c1ccccc1O)C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-10(2,9(11(14)15)12(16)17)7-5-3-4-6-8(7)13/h3-6,9,13H,1-2H3
InChIKeyBMXPRAUZIHYUDM-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.55
Rot. Bonds4

About 2-(2-methyl-1,1-dinitropropan-2-yl)phenol

2-(2-methyl-1,1-dinitropropan-2-yl)phenol (PubChem CID 88684707) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-(2-methyl-1,1-dinitropropan-2-yl)phenol.

Molecular Properties

Compound Name2-(2-methyl-1,1-dinitropropan-2-yl)phenol
PubChem CID88684707
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name2-(2-methyl-1,1-dinitropropan-2-yl)phenol
SMILESCC(C)(c1ccccc1O)C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-10(2,9(11(14)15)12(16)17)7-5-3-4-6-8(7)13/h3-6,9,13H,1-2H3
InChIKeyBMXPRAUZIHYUDM-UHFFFAOYSA-N
XLogP1.55
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 2-(2-methyl-1,1-dinitropropan-2-yl)phenol?
The IUPAC name of 2-(2-methyl-1,1-dinitropropan-2-yl)phenol (CID 88684707) is 2-(2-methyl-1,1-dinitropropan-2-yl)phenol.
What is the SMILES notation for 2-(2-methyl-1,1-dinitropropan-2-yl)phenol?
The canonical SMILES for 2-(2-methyl-1,1-dinitropropan-2-yl)phenol is CC(C)(c1ccccc1O)C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-(2-methyl-1,1-dinitropropan-2-yl)phenol?
The InChIKey is BMXPRAUZIHYUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-10(2,9(11(14)15)12(16)17)7-5-3-4-6-8(7)13/h3-6,9,13H,1-2H3.
What are the key properties of 2-(2-methyl-1,1-dinitropropan-2-yl)phenol?
2-(2-methyl-1,1-dinitropropan-2-yl)phenol has a molecular weight of 240.22 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,1-dinitropropan-2-yl)phenol is sourced from PubChem (CID 88684707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).