2-nitro-6-pentan-3-ylphenol

C11H15NO3 — CID 528951

IUPAC2-nitro-6-pentan-3-ylphenol
SMILESCCC(CC)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C11H15NO3/c1-3-8(4-2)9-6-5-7-10(11(9)13)12(14)15/h5-8,13H,3-4H2,1-2H3
InChIKeyBSLHOXNSLIQWID-UHFFFAOYSA-N
MW209.25 g/mol
LogP3.20
Rot. Bonds4

About 2-nitro-6-pentan-3-ylphenol

2-nitro-6-pentan-3-ylphenol (PubChem CID 528951) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-nitro-6-pentan-3-ylphenol.

Molecular Properties

Compound Name2-nitro-6-pentan-3-ylphenol
PubChem CID528951
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name2-nitro-6-pentan-3-ylphenol
SMILESCCC(CC)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C11H15NO3/c1-3-8(4-2)9-6-5-7-10(11(9)13)12(14)15/h5-8,13H,3-4H2,1-2H3
InChIKeyBSLHOXNSLIQWID-UHFFFAOYSA-N
XLogP3.20
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 53.20
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

N-(3-ethylpentan-2-yl)-2-hydroxy-3-nitrobenzamide
CID 102741844
(2-hydroxy-3-nitrophenyl)boronic acid
CID 91825807
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
2-[(1S)-1-aminopropyl]-6-nitroaniline
CID 55268839
2-ethyl-3-nitrophenol
CID 59302303
2-nitro-6-(propyliminomethyl)phenol
CID 136693324
CID 58418423
CID 58418423
2-[(2S)-1-nitrobutan-2-yl]phenol
CID 100982834
2-hydroxy-3-nitrobenzohydrazide
CID 11367606
sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate
CID 159722528
2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol
CID 56975046
1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene
CID 174874233

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-pentan-3-ylphenol?
The IUPAC name of 2-nitro-6-pentan-3-ylphenol (CID 528951) is 2-nitro-6-pentan-3-ylphenol.
What is the SMILES notation for 2-nitro-6-pentan-3-ylphenol?
The canonical SMILES for 2-nitro-6-pentan-3-ylphenol is CCC(CC)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of 2-nitro-6-pentan-3-ylphenol?
The InChIKey is BSLHOXNSLIQWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-8(4-2)9-6-5-7-10(11(9)13)12(14)15/h5-8,13H,3-4H2,1-2H3.
What are the key properties of 2-nitro-6-pentan-3-ylphenol?
2-nitro-6-pentan-3-ylphenol has a molecular weight of 209.25 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-pentan-3-ylphenol is sourced from PubChem (CID 528951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).