2,6-dibutyl-4-nitrophenol

C14H21NO3 — CID 54366619

IUPAC2,6-dibutyl-4-nitrophenol
SMILESCCCCc1cc([N+](=O)[O-])cc(CCCC)c1O
InChIInChI=1S/C14H21NO3/c1-3-5-7-11-9-13(15(17)18)10-12(14(11)16)8-6-4-2/h9-10,16H,3-8H2,1-2H3
InChIKeyUQFRPVXWZVWGFY-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.99
Rot. Bonds7

About 2,6-dibutyl-4-nitrophenol

2,6-dibutyl-4-nitrophenol (PubChem CID 54366619) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2,6-dibutyl-4-nitrophenol.

Molecular Properties

Compound Name2,6-dibutyl-4-nitrophenol
PubChem CID54366619
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2,6-dibutyl-4-nitrophenol
SMILESCCCCc1cc([N+](=O)[O-])cc(CCCC)c1O
InChIInChI=1S/C14H21NO3/c1-3-5-7-11-9-13(15(17)18)10-12(14(11)16)8-6-4-2/h9-10,16H,3-8H2,1-2H3
InChIKeyUQFRPVXWZVWGFY-UHFFFAOYSA-N
XLogP3.99
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]-methylamino]methyl]-4-nitrophenol
CID 130249224
2,3-dibutyl-5-nitroaniline
CID 67257238
2-butyl-6-methyl-4-nitrobenzenethiol
CID 173435512
2,6-bis(diethylaminomethyl)-4-nitrophenol
CID 14293691
2-(3-aminopropyl)-6-bromo-4-nitrophenol
CID 170867456
tetrabutylazanium;2,4,6-trinitrophenol
CID 88714512
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
4-butyl-2-chloro-5-nitrophenol
CID 174519541
2-hexyl-4-nitrobenzoyl bromide
CID 22919948
2-butyl-4-ethyl-6-propylphenol
CID 66988794
4-butyl-2,6-didodecylphenol
CID 66619638

Frequently Asked Questions

What is the IUPAC name of 2,6-dibutyl-4-nitrophenol?
The IUPAC name of 2,6-dibutyl-4-nitrophenol (CID 54366619) is 2,6-dibutyl-4-nitrophenol.
What is the SMILES notation for 2,6-dibutyl-4-nitrophenol?
The canonical SMILES for 2,6-dibutyl-4-nitrophenol is CCCCc1cc([N+](=O)[O-])cc(CCCC)c1O.
What is the InChIKey of 2,6-dibutyl-4-nitrophenol?
The InChIKey is UQFRPVXWZVWGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-5-7-11-9-13(15(17)18)10-12(14(11)16)8-6-4-2/h9-10,16H,3-8H2,1-2H3.
What are the key properties of 2,6-dibutyl-4-nitrophenol?
2,6-dibutyl-4-nitrophenol has a molecular weight of 251.33 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibutyl-4-nitrophenol is sourced from PubChem (CID 54366619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).