2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol

C12H17NO2 — CID 135589132

IUPAC2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol
SMILESCCCC/C(=N\O)c1ccc(C)cc1O
InChIInChI=1S/C12H17NO2/c1-3-4-5-11(13-15)10-7-6-9(2)8-12(10)14/h6-8,14-15H,3-5H2,1-2H3/b13-11+
InChIKeyAGPWCWZARXSYTD-ACCUITESSA-N
MW207.27 g/mol
LogP3.07
Rot. Bonds4

About 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol

2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol (PubChem CID 135589132) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol.

Molecular Properties

Compound Name2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol
PubChem CID135589132
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol
SMILESCCCC/C(=N\O)c1ccc(C)cc1O
InChIInChI=1S/C12H17NO2/c1-3-4-5-11(13-15)10-7-6-9(2)8-12(10)14/h6-8,14-15H,3-5H2,1-2H3/b13-11+
InChIKeyAGPWCWZARXSYTD-ACCUITESSA-N
XLogP3.07
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol?
The IUPAC name of 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol (CID 135589132) is 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol.
What is the SMILES notation for 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol?
The canonical SMILES for 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol is CCCC/C(=N\O)c1ccc(C)cc1O.
What is the InChIKey of 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol?
The InChIKey is AGPWCWZARXSYTD-ACCUITESSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-4-5-11(13-15)10-7-6-9(2)8-12(10)14/h6-8,14-15H,3-5H2,1-2H3/b13-11+.
What are the key properties of 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol?
2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol has a molecular weight of 207.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol is sourced from PubChem (CID 135589132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).