2-(2,8-dinitrooctyl)phenol

C14H20N2O5 — CID 3017387

IUPAC2-(2,8-dinitrooctyl)phenol
SMILESO=[N+]([O-])CCCCCCC(Cc1ccccc1O)[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c17-14-9-5-4-7-12(14)11-13(16(20)21)8-3-1-2-6-10-15(18)19/h4-5,7,9,13,17H,1-3,6,8,10-11H2
InChIKeyIEAIACCKVIARIW-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.81
Rot. Bonds10

About 2-(2,8-dinitrooctyl)phenol

2-(2,8-dinitrooctyl)phenol (PubChem CID 3017387) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-(2,8-dinitrooctyl)phenol.

Molecular Properties

Compound Name2-(2,8-dinitrooctyl)phenol
PubChem CID3017387
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-(2,8-dinitrooctyl)phenol
SMILESO=[N+]([O-])CCCCCCC(Cc1ccccc1O)[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c17-14-9-5-4-7-12(14)11-13(16(20)21)8-3-1-2-6-10-15(18)19/h4-5,7,9,13,17H,1-3,6,8,10-11H2
InChIKeyIEAIACCKVIARIW-UHFFFAOYSA-N
XLogP2.81
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.81
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-(2,8-dinitrooctyl)phenol?
The IUPAC name of 2-(2,8-dinitrooctyl)phenol (CID 3017387) is 2-(2,8-dinitrooctyl)phenol.
What is the SMILES notation for 2-(2,8-dinitrooctyl)phenol?
The canonical SMILES for 2-(2,8-dinitrooctyl)phenol is O=[N+]([O-])CCCCCCC(Cc1ccccc1O)[N+](=O)[O-].
What is the InChIKey of 2-(2,8-dinitrooctyl)phenol?
The InChIKey is IEAIACCKVIARIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c17-14-9-5-4-7-12(14)11-13(16(20)21)8-3-1-2-6-10-15(18)19/h4-5,7,9,13,17H,1-3,6,8,10-11H2.
What are the key properties of 2-(2,8-dinitrooctyl)phenol?
2-(2,8-dinitrooctyl)phenol has a molecular weight of 296.32 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-dinitrooctyl)phenol is sourced from PubChem (CID 3017387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).