[2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol

C13H17NO3 — CID 67560752

IUPAC[2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol
SMILESCC1CC(CO)(c2ccc([N+](=O)[O-])cc2)C1C
InChIInChI=1S/C13H17NO3/c1-9-7-13(8-15,10(9)2)11-3-5-12(6-4-11)14(16)17/h3-6,9-10,15H,7-8H2,1-2H3
InChIKeyKKWQYCVNKCBYGY-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.50
Rot. Bonds3

About [2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol

[2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol (PubChem CID 67560752) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol.

Molecular Properties

Compound Name[2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol
PubChem CID67560752
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol
SMILESCC1CC(CO)(c2ccc([N+](=O)[O-])cc2)C1C
InChIInChI=1S/C13H17NO3/c1-9-7-13(8-15,10(9)2)11-3-5-12(6-4-11)14(16)17/h3-6,9-10,15H,7-8H2,1-2H3
InChIKeyKKWQYCVNKCBYGY-UHFFFAOYSA-N
XLogP2.50
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.50
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 [2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol?
The IUPAC name of [2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol (CID 67560752) is [2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol.
What is the SMILES notation for [2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol?
The canonical SMILES for [2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol is CC1CC(CO)(c2ccc([N+](=O)[O-])cc2)C1C.
What is the InChIKey of [2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol?
The InChIKey is KKWQYCVNKCBYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-7-13(8-15,10(9)2)11-3-5-12(6-4-11)14(16)17/h3-6,9-10,15H,7-8H2,1-2H3.
What are the key properties of [2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol?
[2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol has a molecular weight of 235.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-1-(4-nitrophenyl)cyclobutyl]methanol is sourced from PubChem (CID 67560752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).