2,6-dinitro-4-octylphenol

C14H20N2O5 — CID 20040

IUPAC2,6-dinitro-4-octylphenol
SMILESCCCCCCCCc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-2-3-4-5-6-7-8-11-9-12(15(18)19)14(17)13(10-11)16(20)21/h9-10,17H,2-8H2,1H3
InChIKeyNYGISSDEOKKXOE-UHFFFAOYSA-N
MW296.32 g/mol
LogP4.11
Rot. Bonds9

About 2,6-dinitro-4-octylphenol

2,6-dinitro-4-octylphenol (PubChem CID 20040) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2,6-dinitro-4-octylphenol.

Molecular Properties

Compound Name2,6-dinitro-4-octylphenol
PubChem CID20040
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2,6-dinitro-4-octylphenol
SMILESCCCCCCCCc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-2-3-4-5-6-7-8-11-9-12(15(18)19)14(17)13(10-11)16(20)21/h9-10,17H,2-8H2,1H3
InChIKeyNYGISSDEOKKXOE-UHFFFAOYSA-N
XLogP4.11
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2,6-dinitro-4-octylphenol?
The IUPAC name of 2,6-dinitro-4-octylphenol (CID 20040) is 2,6-dinitro-4-octylphenol.
What is the SMILES notation for 2,6-dinitro-4-octylphenol?
The canonical SMILES for 2,6-dinitro-4-octylphenol is CCCCCCCCc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2,6-dinitro-4-octylphenol?
The InChIKey is NYGISSDEOKKXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-2-3-4-5-6-7-8-11-9-12(15(18)19)14(17)13(10-11)16(20)21/h9-10,17H,2-8H2,1H3.
What are the key properties of 2,6-dinitro-4-octylphenol?
2,6-dinitro-4-octylphenol has a molecular weight of 296.32 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitro-4-octylphenol is sourced from PubChem (CID 20040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).