3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine

C16H10N2O — CID 23640812

IUPAC3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine
SMILESC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2
InChIInChI=1S/C16H10N2O/c1-2-11-7-8-15-12(9-11)10-19-16-13-5-3-4-6-14(13)17-18(15)16/h1,3-9H,10H2
InChIKeyUNBMUTBTGXBINN-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.90
Rot. Bonds

About 3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine

3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine (PubChem CID 23640812) has the molecular formula C16H10N2O and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine.

Molecular Properties

Compound Name3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine
PubChem CID23640812
Molecular FormulaC16H10N2O
Molecular Weight246.27 g/mol
Exact Mass246.08
IUPAC Name3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine
SMILESC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2
InChIInChI=1S/C16H10N2O/c1-2-11-7-8-15-12(9-11)10-19-16-13-5-3-4-6-14(13)17-18(15)16/h1,3-9H,10H2
InChIKeyUNBMUTBTGXBINN-UHFFFAOYSA-N
XLogP2.90
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
The IUPAC name of 3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine (CID 23640812) is 3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine.
What is the SMILES notation for 3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
The canonical SMILES for 3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine is C#Cc1ccc2c(c1)COc1c3ccccc3nn1-2.
What is the InChIKey of 3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
The InChIKey is UNBMUTBTGXBINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O/c1-2-11-7-8-15-12(9-11)10-19-16-13-5-3-4-6-14(13)17-18(15)16/h1,3-9H,10H2.
What are the key properties of 3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine has a molecular weight of 246.27 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5H-indazolo[2,3-a][3,1]benzoxazine is sourced from PubChem (CID 23640812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).