4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol

C13H11N3O — CID 15919392

IUPAC4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol
SMILESCc1ccc(O)c(-n2n3c4ccccc4n23)c1
InChIInChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15(14)16/h2-8,17H,1H3
InChIKeyYXJVVCASIQTSCQ-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.43
Rot. Bonds1

About 4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol

4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol (PubChem CID 15919392) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol.

Molecular Properties

Compound Name4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol
PubChem CID15919392
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol
SMILESCc1ccc(O)c(-n2n3c4ccccc4n23)c1
InChIInChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15(14)16/h2-8,17H,1H3
InChIKeyYXJVVCASIQTSCQ-UHFFFAOYSA-N
XLogP2.43
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol?
The IUPAC name of 4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol (CID 15919392) is 4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol.
What is the SMILES notation for 4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol?
The canonical SMILES for 4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol is Cc1ccc(O)c(-n2n3c4ccccc4n23)c1.
What is the InChIKey of 4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol?
The InChIKey is YXJVVCASIQTSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15(14)16/h2-8,17H,1H3.
What are the key properties of 4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol?
4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol has a molecular weight of 225.25 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)phenol is sourced from PubChem (CID 15919392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).