2,4-dinitro-6-pentan-2-ylphenol

C11H14N2O5 — CID 20041

IUPAC2,4-dinitro-6-pentan-2-ylphenol
SMILESCCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H14N2O5/c1-3-4-7(2)9-5-8(12(15)16)6-10(11(9)14)13(17)18/h5-7,14H,3-4H2,1-2H3
InChIKeyPSOZMUMWCXLRKX-UHFFFAOYSA-N
MW254.24 g/mol
LogP3.11
Rot. Bonds5

About 2,4-dinitro-6-pentan-2-ylphenol

2,4-dinitro-6-pentan-2-ylphenol (PubChem CID 20041) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2,4-dinitro-6-pentan-2-ylphenol.

Molecular Properties

Compound Name2,4-dinitro-6-pentan-2-ylphenol
PubChem CID20041
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2,4-dinitro-6-pentan-2-ylphenol
SMILESCCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H14N2O5/c1-3-4-7(2)9-5-8(12(15)16)6-10(11(9)14)13(17)18/h5-7,14H,3-4H2,1-2H3
InChIKeyPSOZMUMWCXLRKX-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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Related Compounds

Dinoseb
CID 6950
2-Methyl-4,6-dinitrophenol
CID 10800
Dinoterb
CID 14994
Dinex
CID 8540
2,6-Dinitro-p-cresol
CID 11872
2,6-Di-tert-butyl-4-nitrophenol
CID 69765
2,4-Dinitro-1-naphthol
CID 11802
2-Isopropyl-4,6-dinitrophenol
CID 67056
2,6-Dinitro-4-(trifluoromethyl)phenol
CID 164591
2,4-Diamino-6-methylphenol
CID 27520
Phenol, 4-(1-methylethyl)-2,6-dinitro-
CID 77730
2,4,6-Trinitro-m-cresol
CID 11772

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-6-pentan-2-ylphenol?
The IUPAC name of 2,4-dinitro-6-pentan-2-ylphenol (CID 20041) is 2,4-dinitro-6-pentan-2-ylphenol.
What is the SMILES notation for 2,4-dinitro-6-pentan-2-ylphenol?
The canonical SMILES for 2,4-dinitro-6-pentan-2-ylphenol is CCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of 2,4-dinitro-6-pentan-2-ylphenol?
The InChIKey is PSOZMUMWCXLRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-3-4-7(2)9-5-8(12(15)16)6-10(11(9)14)13(17)18/h5-7,14H,3-4H2,1-2H3.
What are the key properties of 2,4-dinitro-6-pentan-2-ylphenol?
2,4-dinitro-6-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 2,4-dinitro-6-pentan-2-ylphenol is sourced from PubChem (CID 20041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).