2-(1H-indazol-5-yliminomethyl)-4-methylphenol

C15H13N3O — CID 795025

IUPAC2-(1H-indazol-5-yliminomethyl)-4-methylphenol
SMILESCc1ccc(O)c(/C=N/c2ccc3[nH]ncc3c2)c1
InChIInChI=1S/C15H13N3O/c1-10-2-5-15(19)12(6-10)8-16-13-3-4-14-11(7-13)9-17-18-14/h2-9,19H,1H3,(H,17,18)/b16-8+
InChIKeyPLLHHFLQNCPMER-LZYBPNLTSA-N
MW251.29 g/mol
LogP3.33
Rot. Bonds2

About 2-(1H-indazol-5-yliminomethyl)-4-methylphenol

2-(1H-indazol-5-yliminomethyl)-4-methylphenol (PubChem CID 795025) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(1H-indazol-5-yliminomethyl)-4-methylphenol.

Molecular Properties

Compound Name2-(1H-indazol-5-yliminomethyl)-4-methylphenol
PubChem CID795025
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name2-(1H-indazol-5-yliminomethyl)-4-methylphenol
SMILESCc1ccc(O)c(/C=N/c2ccc3[nH]ncc3c2)c1
InChIInChI=1S/C15H13N3O/c1-10-2-5-15(19)12(6-10)8-16-13-3-4-14-11(7-13)9-17-18-14/h2-9,19H,1H3,(H,17,18)/b16-8+
InChIKeyPLLHHFLQNCPMER-LZYBPNLTSA-N
XLogP3.33
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-5-yliminomethyl)-4-methylphenol?
The IUPAC name of 2-(1H-indazol-5-yliminomethyl)-4-methylphenol (CID 795025) is 2-(1H-indazol-5-yliminomethyl)-4-methylphenol.
What is the SMILES notation for 2-(1H-indazol-5-yliminomethyl)-4-methylphenol?
The canonical SMILES for 2-(1H-indazol-5-yliminomethyl)-4-methylphenol is Cc1ccc(O)c(/C=N/c2ccc3[nH]ncc3c2)c1.
What is the InChIKey of 2-(1H-indazol-5-yliminomethyl)-4-methylphenol?
The InChIKey is PLLHHFLQNCPMER-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H13N3O/c1-10-2-5-15(19)12(6-10)8-16-13-3-4-14-11(7-13)9-17-18-14/h2-9,19H,1H3,(H,17,18)/b16-8+.
What are the key properties of 2-(1H-indazol-5-yliminomethyl)-4-methylphenol?
2-(1H-indazol-5-yliminomethyl)-4-methylphenol has a molecular weight of 251.29 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-5-yliminomethyl)-4-methylphenol is sourced from PubChem (CID 795025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).