4-butan-2-yl-2-nitrophenol

C10H13NO3 — CID 19085

IUPAC4-butan-2-yl-2-nitrophenol
SMILESCCC(C)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO3/c1-3-7(2)8-4-5-10(12)9(6-8)11(13)14/h4-7,12H,3H2,1-2H3
InChIKeyGCDCKEORRIGZKI-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.81
Rot. Bonds3

About 4-butan-2-yl-2-nitrophenol

4-butan-2-yl-2-nitrophenol (PubChem CID 19085) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-butan-2-yl-2-nitrophenol.

Molecular Properties

Compound Name4-butan-2-yl-2-nitrophenol
PubChem CID19085
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name4-butan-2-yl-2-nitrophenol
SMILESCCC(C)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO3/c1-3-7(2)8-4-5-10(12)9(6-8)11(13)14/h4-7,12H,3H2,1-2H3
InChIKeyGCDCKEORRIGZKI-UHFFFAOYSA-N
XLogP2.81
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.81
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-butan-2-yl-2-nitrophenol?
The IUPAC name of 4-butan-2-yl-2-nitrophenol (CID 19085) is 4-butan-2-yl-2-nitrophenol.
What is the SMILES notation for 4-butan-2-yl-2-nitrophenol?
The canonical SMILES for 4-butan-2-yl-2-nitrophenol is CCC(C)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-butan-2-yl-2-nitrophenol?
The InChIKey is GCDCKEORRIGZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-3-7(2)8-4-5-10(12)9(6-8)11(13)14/h4-7,12H,3H2,1-2H3.
What are the key properties of 4-butan-2-yl-2-nitrophenol?
4-butan-2-yl-2-nitrophenol has a molecular weight of 195.22 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-nitrophenol is sourced from PubChem (CID 19085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).