7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one

C11H9N3O2 — CID 612002

IUPAC7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one
SMILESCc1c(C)c2cc3n[nH]nc3cc2oc1=O
InChIInChI=1S/C11H9N3O2/c1-5-6(2)11(15)16-10-4-9-8(3-7(5)10)12-14-13-9/h3-4H,1-2H3,(H,12,13,14)
InChIKeyQGGZOUGLTXHWII-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.68
Rot. Bonds

About 7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one

7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one (PubChem CID 612002) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one.

Molecular Properties

Compound Name7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one
PubChem CID612002
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one
SMILESCc1c(C)c2cc3n[nH]nc3cc2oc1=O
InChIInChI=1S/C11H9N3O2/c1-5-6(2)11(15)16-10-4-9-8(3-7(5)10)12-14-13-9/h3-4H,1-2H3,(H,12,13,14)
InChIKeyQGGZOUGLTXHWII-UHFFFAOYSA-N
XLogP1.68
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one?
The IUPAC name of 7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one (CID 612002) is 7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one.
What is the SMILES notation for 7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one?
The canonical SMILES for 7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one is Cc1c(C)c2cc3n[nH]nc3cc2oc1=O.
What is the InChIKey of 7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one?
The InChIKey is QGGZOUGLTXHWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c1-5-6(2)11(15)16-10-4-9-8(3-7(5)10)12-14-13-9/h3-4H,1-2H3,(H,12,13,14).
What are the key properties of 7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one?
7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one has a molecular weight of 215.21 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2H-pyrano[2,3-f]benzotriazol-6-one is sourced from PubChem (CID 612002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).