2,4-dinitro-6-octan-2-ylphenol

C14H20N2O5 — CID 3032447

IUPAC2,4-dinitro-6-octan-2-ylphenol
SMILESCCCCCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H20N2O5/c1-3-4-5-6-7-10(2)12-8-11(15(18)19)9-13(14(12)17)16(20)21/h8-10,17H,3-7H2,1-2H3
InChIKeyDVOCCVCLRHDYOB-UHFFFAOYSA-N
MW296.32 g/mol
LogP4.28
Rot. Bonds8

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

2,4-dinitro-6-octan-2-ylphenol (PubChem CID 3032447) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2,4-dinitro-6-octan-2-ylphenol.

Molecular Properties

Compound Name2,4-dinitro-6-octan-2-ylphenol
PubChem CID3032447
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2,4-dinitro-6-octan-2-ylphenol
SMILESCCCCCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H20N2O5/c1-3-4-5-6-7-10(2)12-8-11(15(18)19)9-13(14(12)17)16(20)21/h8-10,17H,3-7H2,1-2H3
InChIKeyDVOCCVCLRHDYOB-UHFFFAOYSA-N
XLogP4.28
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 54.28
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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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-Isopropyl-4,6-dinitrophenol
CID 67056
Phenol, 4-(1-methylethyl)-2,6-dinitro-
CID 77730
2,4,6-Trinitro-m-cresol
CID 11772
2,6-Xylenol, 4-nitro-
CID 17030
3,5-Dinitro(1,1'-biphenyl)-2-ol
CID 12900
Phenol, 3-methyl-6-(1-methylethyl)-2,4-dinitro-
CID 9339

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-6-octan-2-ylphenol?
The IUPAC name of 2,4-dinitro-6-octan-2-ylphenol (CID 3032447) is 2,4-dinitro-6-octan-2-ylphenol.
What is the SMILES notation for 2,4-dinitro-6-octan-2-ylphenol?
The canonical SMILES for 2,4-dinitro-6-octan-2-ylphenol is CCCCCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of 2,4-dinitro-6-octan-2-ylphenol?
The InChIKey is DVOCCVCLRHDYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-4-5-6-7-10(2)12-8-11(15(18)19)9-13(14(12)17)16(20)21/h8-10,17H,3-7H2,1-2H3.
What are the key properties of 2,4-dinitro-6-octan-2-ylphenol?
2,4-dinitro-6-octan-2-ylphenol has a molecular weight of 296.32 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-6-octan-2-ylphenol is sourced from PubChem (CID 3032447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).