2-nitro-4-propan-2-ylphenol

C9H11NO3 — CID 528966

IUPAC2-nitro-4-propan-2-ylphenol
SMILESCC(C)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO3/c1-6(2)7-3-4-9(11)8(5-7)10(12)13/h3-6,11H,1-2H3
InChIKeyQYODOKUESLGDSA-UHFFFAOYSA-N
MW181.19 g/mol
LogP2.42
Rot. Bonds2

About 2-nitro-4-propan-2-ylphenol

2-nitro-4-propan-2-ylphenol (PubChem CID 528966) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-nitro-4-propan-2-ylphenol.

Molecular Properties

Compound Name2-nitro-4-propan-2-ylphenol
PubChem CID528966
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-nitro-4-propan-2-ylphenol
SMILESCC(C)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO3/c1-6(2)7-3-4-9(11)8(5-7)10(12)13/h3-6,11H,1-2H3
InChIKeyQYODOKUESLGDSA-UHFFFAOYSA-N
XLogP2.42
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-propan-2-ylphenol?
The IUPAC name of 2-nitro-4-propan-2-ylphenol (CID 528966) is 2-nitro-4-propan-2-ylphenol.
What is the SMILES notation for 2-nitro-4-propan-2-ylphenol?
The canonical SMILES for 2-nitro-4-propan-2-ylphenol is CC(C)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-4-propan-2-ylphenol?
The InChIKey is QYODOKUESLGDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6(2)7-3-4-9(11)8(5-7)10(12)13/h3-6,11H,1-2H3.
What are the key properties of 2-nitro-4-propan-2-ylphenol?
2-nitro-4-propan-2-ylphenol has a molecular weight of 181.19 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-propan-2-ylphenol is sourced from PubChem (CID 528966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).