5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol

C16H13N3O — CID 160796800

IUPAC5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol
SMILES[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2n[nH]c(C)c2c1
InChIInChI=1S/C16H13N3O/c1-9-4-5-11(6-15(9)20)14-8-12(17-3)7-13-10(2)18-19-16(13)14/h4-8,20H,1-2H3,(H,18,19)
InChIKeyMOKOZHZMAYKMOF-UHFFFAOYSA-N
MW263.30 g/mol
LogP4.10
Rot. Bonds1

About 5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol

5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol (PubChem CID 160796800) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol.

Molecular Properties

Compound Name5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol
PubChem CID160796800
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol
SMILES[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2n[nH]c(C)c2c1
InChIInChI=1S/C16H13N3O/c1-9-4-5-11(6-15(9)20)14-8-12(17-3)7-13-10(2)18-19-16(13)14/h4-8,20H,1-2H3,(H,18,19)
InChIKeyMOKOZHZMAYKMOF-UHFFFAOYSA-N
XLogP4.10
TPSA53.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 164621474
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CID 166632081

Frequently Asked Questions

What is the IUPAC name of 5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol?
The IUPAC name of 5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol (CID 160796800) is 5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol.
What is the SMILES notation for 5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol?
The canonical SMILES for 5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol is [C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2n[nH]c(C)c2c1.
What is the InChIKey of 5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol?
The InChIKey is MOKOZHZMAYKMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-9-4-5-11(6-15(9)20)14-8-12(17-3)7-13-10(2)18-19-16(13)14/h4-8,20H,1-2H3,(H,18,19).
What are the key properties of 5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol?
5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol has a molecular weight of 263.30 g/mol, XLogP of 4.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol is sourced from PubChem (CID 160796800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).