3,4-dinitro-2-pentan-2-ylphenol

C11H14N2O5 — CID 21430059

IUPAC3,4-dinitro-2-pentan-2-ylphenol
SMILESCCCC(C)c1c(O)ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-3-4-7(2)10-9(14)6-5-8(12(15)16)11(10)13(17)18/h5-7,14H,3-4H2,1-2H3
InChIKeyOOUXDHMQURSYPD-UHFFFAOYSA-N
MW254.24 g/mol
LogP3.11
Rot. Bonds5

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

3,4-dinitro-2-pentan-2-ylphenol (PubChem CID 21430059) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3,4-dinitro-2-pentan-2-ylphenol.

Molecular Properties

Compound Name3,4-dinitro-2-pentan-2-ylphenol
PubChem CID21430059
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name3,4-dinitro-2-pentan-2-ylphenol
SMILESCCCC(C)c1c(O)ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-3-4-7(2)10-9(14)6-5-8(12(15)16)11(10)13(17)18/h5-7,14H,3-4H2,1-2H3
InChIKeyOOUXDHMQURSYPD-UHFFFAOYSA-N
XLogP3.11
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 53.11
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-pentan-2-ylphenol?
The IUPAC name of 3,4-dinitro-2-pentan-2-ylphenol (CID 21430059) is 3,4-dinitro-2-pentan-2-ylphenol.
What is the SMILES notation for 3,4-dinitro-2-pentan-2-ylphenol?
The canonical SMILES for 3,4-dinitro-2-pentan-2-ylphenol is CCCC(C)c1c(O)ccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 3,4-dinitro-2-pentan-2-ylphenol?
The InChIKey is OOUXDHMQURSYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-3-4-7(2)10-9(14)6-5-8(12(15)16)11(10)13(17)18/h5-7,14H,3-4H2,1-2H3.
What are the key properties of 3,4-dinitro-2-pentan-2-ylphenol?
3,4-dinitro-2-pentan-2-ylphenol has a molecular weight of 254.24 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitro-2-pentan-2-ylphenol is sourced from PubChem (CID 21430059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).