5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol

C16H13N3O — CID 158735774

IUPAC5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol
SMILES[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2cn(C)nc2c1
InChIInChI=1S/C16H13N3O/c1-10-4-5-11(6-16(10)20)13-7-12(17-2)8-15-14(13)9-19(3)18-15/h4-9,20H,1,3H3
InChIKeyMNJRWGZUANGWJQ-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.81
Rot. Bonds1

About 5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol

5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol (PubChem CID 158735774) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol.

Molecular Properties

Compound Name5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol
PubChem CID158735774
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol
SMILES[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2cn(C)nc2c1
InChIInChI=1S/C16H13N3O/c1-10-4-5-11(6-16(10)20)13-7-12(17-2)8-15-14(13)9-19(3)18-15/h4-9,20H,1,3H3
InChIKeyMNJRWGZUANGWJQ-UHFFFAOYSA-N
XLogP3.81
TPSA42.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol
CID 160796800
5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol
CID 158849311
5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol
CID 158107450
5-(2-hydroxyphenyl)-2-methylphenol
CID 53218780
6-fluoro-4-(3-fluoro-4-propan-2-ylphenyl)-2-methylindazole
CID 171760609
4-(1,4-dimethylpyrazol-3-yl)-2-methylphenol
CID 136970221
5-(6-methoxyquinolin-4-yl)-2-methylphenol
CID 70854482
7-fluoro-4-(3-fluoro-4-methylphenyl)-2-methylindazole
CID 166076510
CID 175616432
CID 175616432
3-(3-hydroxy-4-methylphenyl)-4,5-dimethylphenol
CID 101299322
(2,5-dimethylindazol-4-yl)-trifluoroboranuide
CID 74787622
2-methyl-5-pyridin-4-ylphenol
CID 46316792

Frequently Asked Questions

What is the IUPAC name of 5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol?
The IUPAC name of 5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol (CID 158735774) is 5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol.
What is the SMILES notation for 5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol?
The canonical SMILES for 5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol is [C-]#[N+]c1cc(-c2ccc(C)c(O)c2)c2cn(C)nc2c1.
What is the InChIKey of 5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol?
The InChIKey is MNJRWGZUANGWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-10-4-5-11(6-16(10)20)13-7-12(17-2)8-15-14(13)9-19(3)18-15/h4-9,20H,1,3H3.
What are the key properties of 5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol?
5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol has a molecular weight of 263.30 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol is sourced from PubChem (CID 158735774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).