4-(2-methyl-1-nitrobutyl)phenol

C11H15NO3 — CID 54347365

IUPAC4-(2-methyl-1-nitrobutyl)phenol
SMILESCCC(C)C(c1ccc(O)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H15NO3/c1-3-8(2)11(12(14)15)9-4-6-10(13)7-5-9/h4-8,11,13H,3H2,1-2H3
InChIKeyUDFRZOPVEADDDZ-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.76
Rot. Bonds4

About 4-(2-methyl-1-nitrobutyl)phenol

4-(2-methyl-1-nitrobutyl)phenol (PubChem CID 54347365) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 4-(2-methyl-1-nitrobutyl)phenol.

Molecular Properties

Compound Name4-(2-methyl-1-nitrobutyl)phenol
PubChem CID54347365
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name4-(2-methyl-1-nitrobutyl)phenol
SMILESCCC(C)C(c1ccc(O)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H15NO3/c1-3-8(2)11(12(14)15)9-4-6-10(13)7-5-9/h4-8,11,13H,3H2,1-2H3
InChIKeyUDFRZOPVEADDDZ-UHFFFAOYSA-N
XLogP2.76
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.76
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

4-(4-methylhexan-3-yl)phenol
CID 123259382
2-(4-hydroxyphenyl)-3-methylpentanoic acid
CID 83820428
4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol
CID 57032263
4-(3-methylheptan-4-yl)phenol
CID 123454111
4-hydroxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 54955559
3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
CID 171262914
4-(4-methyloctan-3-yl)phenol
CID 91753369
3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
CID 171226044
4-(3,6,6-trimethyloctan-4-yl)phenol
CID 123661034
ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate
CID 70442287
4-(1-ethoxyethyl)phenol
CID 15774870
4-(1-ethoxybutan-2-yl)phenol
CID 89112859

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1-nitrobutyl)phenol?
The IUPAC name of 4-(2-methyl-1-nitrobutyl)phenol (CID 54347365) is 4-(2-methyl-1-nitrobutyl)phenol.
What is the SMILES notation for 4-(2-methyl-1-nitrobutyl)phenol?
The canonical SMILES for 4-(2-methyl-1-nitrobutyl)phenol is CCC(C)C(c1ccc(O)cc1)[N+](=O)[O-].
What is the InChIKey of 4-(2-methyl-1-nitrobutyl)phenol?
The InChIKey is UDFRZOPVEADDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-8(2)11(12(14)15)9-4-6-10(13)7-5-9/h4-8,11,13H,3H2,1-2H3.
What are the key properties of 4-(2-methyl-1-nitrobutyl)phenol?
4-(2-methyl-1-nitrobutyl)phenol has a molecular weight of 209.24 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1-nitrobutyl)phenol is sourced from PubChem (CID 54347365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).