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

C19H16N2O — CID 23640972

IUPAC3-pent-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine
SMILESCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2
InChIInChI=1S/C19H16N2O/c1-2-3-4-7-14-10-11-18-15(12-14)13-22-19-16-8-5-6-9-17(16)20-21(18)19/h5-6,8-12H,2-3,13H2,1H3
InChIKeyNARJKBPPRTYBJX-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.07
Rot. Bonds1

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

3-pent-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine (PubChem CID 23640972) has the molecular formula C19H16N2O and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-pent-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine.

Molecular Properties

Compound Name3-pent-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine
PubChem CID23640972
Molecular FormulaC19H16N2O
Molecular Weight288.35 g/mol
Exact Mass288.13
IUPAC Name3-pent-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine
SMILESCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2
InChIInChI=1S/C19H16N2O/c1-2-3-4-7-14-10-11-18-15(12-14)13-22-19-16-8-5-6-9-17(16)20-21(18)19/h5-6,8-12H,2-3,13H2,1H3
InChIKeyNARJKBPPRTYBJX-UHFFFAOYSA-N
XLogP4.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pent-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
The IUPAC name of 3-pent-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine (CID 23640972) is 3-pent-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine.
What is the SMILES notation for 3-pent-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
The canonical SMILES for 3-pent-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine is CCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2.
What is the InChIKey of 3-pent-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
The InChIKey is NARJKBPPRTYBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O/c1-2-3-4-7-14-10-11-18-15(12-14)13-22-19-16-8-5-6-9-17(16)20-21(18)19/h5-6,8-12H,2-3,13H2,1H3.
What are the key properties of 3-pent-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine?
3-pent-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine has a molecular weight of 288.35 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine is sourced from PubChem (CID 23640972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).