2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol

C13H10N4O3 — CID 805146

IUPAC2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol
SMILESCc1cc(-n2nc3ccccc3n2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O3/c1-8-6-11(13(18)12(7-8)17(19)20)16-14-9-4-2-3-5-10(9)15-16/h2-7,18H,1H3
InChIKeySFTUROBOXVSXCX-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.34
Rot. Bonds2

About 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol

2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol (PubChem CID 805146) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol
PubChem CID805146
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol
SMILESCc1cc(-n2nc3ccccc3n2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O3/c1-8-6-11(13(18)12(7-8)17(19)20)16-14-9-4-2-3-5-10(9)15-16/h2-7,18H,1H3
InChIKeySFTUROBOXVSXCX-UHFFFAOYSA-N
XLogP2.34
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol?
The IUPAC name of 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol (CID 805146) is 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol is Cc1cc(-n2nc3ccccc3n2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol?
The InChIKey is SFTUROBOXVSXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-8-6-11(13(18)12(7-8)17(19)20)16-14-9-4-2-3-5-10(9)15-16/h2-7,18H,1H3.
What are the key properties of 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol?
2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol has a molecular weight of 270.25 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4-methyl-6-nitrophenol is sourced from PubChem (CID 805146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).