(Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol

C12H13NO — CID 18341130

IUPAC(Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol
SMILES[C-]#[N+]/C(=C\O)c1c(C)cc(C)cc1C
InChIInChI=1S/C12H13NO/c1-8-5-9(2)12(10(3)6-8)11(7-14)13-4/h5-7,14H,1-3H3/b11-7-
InChIKeyCCDLWUXKOQWEIZ-XFFZJAGNSA-N
MW187.24 g/mol
LogP3.39
Rot. Bonds1

About (Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol

(Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol (PubChem CID 18341130) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol.

Molecular Properties

Compound Name(Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol
PubChem CID18341130
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol
SMILES[C-]#[N+]/C(=C\O)c1c(C)cc(C)cc1C
InChIInChI=1S/C12H13NO/c1-8-5-9(2)12(10(3)6-8)11(7-14)13-4/h5-7,14H,1-3H3/b11-7-
InChIKeyCCDLWUXKOQWEIZ-XFFZJAGNSA-N
XLogP3.39
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol?
The IUPAC name of (Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol (CID 18341130) is (Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol.
What is the SMILES notation for (Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol?
The canonical SMILES for (Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol is [C-]#[N+]/C(=C\O)c1c(C)cc(C)cc1C.
What is the InChIKey of (Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol?
The InChIKey is CCDLWUXKOQWEIZ-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H13NO/c1-8-5-9(2)12(10(3)6-8)11(7-14)13-4/h5-7,14H,1-3H3/b11-7-.
What are the key properties of (Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol?
(Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol has a molecular weight of 187.24 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyano-2-(2,4,6-trimethylphenyl)ethenol is sourced from PubChem (CID 18341130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).