4-tert-butyl-2-nitrophenol

C10H13NO3 — CID 18661

IUPAC4-tert-butyl-2-nitrophenol
SMILESCC(C)(C)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3
InChIKeyIHGNADPMUSNTJW-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.60
Rot. Bonds1

About 4-tert-butyl-2-nitrophenol

4-tert-butyl-2-nitrophenol (PubChem CID 18661) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-tert-butyl-2-nitrophenol.

Molecular Properties

Compound Name4-tert-butyl-2-nitrophenol
PubChem CID18661
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name4-tert-butyl-2-nitrophenol
SMILESCC(C)(C)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3
InChIKeyIHGNADPMUSNTJW-UHFFFAOYSA-N
XLogP2.60
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.60
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 4-tert-butyl-2-nitrophenol?
The IUPAC name of 4-tert-butyl-2-nitrophenol (CID 18661) is 4-tert-butyl-2-nitrophenol.
What is the SMILES notation for 4-tert-butyl-2-nitrophenol?
The canonical SMILES for 4-tert-butyl-2-nitrophenol is CC(C)(C)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-tert-butyl-2-nitrophenol?
The InChIKey is IHGNADPMUSNTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3.
What are the key properties of 4-tert-butyl-2-nitrophenol?
4-tert-butyl-2-nitrophenol has a molecular weight of 195.22 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-nitrophenol is sourced from PubChem (CID 18661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).