3,4-dinitro-2-propan-2-ylphenol

C9H10N2O5 — CID 21114771

IUPAC3,4-dinitro-2-propan-2-ylphenol
SMILESCC(C)c1c(O)ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O5/c1-5(2)8-7(12)4-3-6(10(13)14)9(8)11(15)16/h3-5,12H,1-2H3
InChIKeyPKUJUAXWHQSXFT-UHFFFAOYSA-N
MW226.19 g/mol
LogP2.33
Rot. Bonds3

About 3,4-dinitro-2-propan-2-ylphenol

3,4-dinitro-2-propan-2-ylphenol (PubChem CID 21114771) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 3,4-dinitro-2-propan-2-ylphenol.

Molecular Properties

Compound Name3,4-dinitro-2-propan-2-ylphenol
PubChem CID21114771
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name3,4-dinitro-2-propan-2-ylphenol
SMILESCC(C)c1c(O)ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O5/c1-5(2)8-7(12)4-3-6(10(13)14)9(8)11(15)16/h3-5,12H,1-2H3
InChIKeyPKUJUAXWHQSXFT-UHFFFAOYSA-N
XLogP2.33
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dinitro-2-propan-2-ylphenol?
The IUPAC name of 3,4-dinitro-2-propan-2-ylphenol (CID 21114771) is 3,4-dinitro-2-propan-2-ylphenol.
What is the SMILES notation for 3,4-dinitro-2-propan-2-ylphenol?
The canonical SMILES for 3,4-dinitro-2-propan-2-ylphenol is CC(C)c1c(O)ccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 3,4-dinitro-2-propan-2-ylphenol?
The InChIKey is PKUJUAXWHQSXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-5(2)8-7(12)4-3-6(10(13)14)9(8)11(15)16/h3-5,12H,1-2H3.
What are the key properties of 3,4-dinitro-2-propan-2-ylphenol?
3,4-dinitro-2-propan-2-ylphenol has a molecular weight of 226.19 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitro-2-propan-2-ylphenol is sourced from PubChem (CID 21114771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).