1-benzyl-3-prop-1-enoxyindazole

C17H16N2O — CID 53421497

IUPAC1-benzyl-3-prop-1-enoxyindazole
SMILESCC=COc1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H16N2O/c1-2-12-20-17-15-10-6-7-11-16(15)19(18-17)13-14-8-4-3-5-9-14/h2-12H,13H2,1H3
InChIKeyFDLLLGFTKUUEAT-UHFFFAOYSA-N
MW264.33 g/mol
LogP4.00
Rot. Bonds4

About 1-benzyl-3-prop-1-enoxyindazole

1-benzyl-3-prop-1-enoxyindazole (PubChem CID 53421497) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-benzyl-3-prop-1-enoxyindazole.

Molecular Properties

Compound Name1-benzyl-3-prop-1-enoxyindazole
PubChem CID53421497
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name1-benzyl-3-prop-1-enoxyindazole
SMILESCC=COc1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H16N2O/c1-2-12-20-17-15-10-6-7-11-16(15)19(18-17)13-14-8-4-3-5-9-14/h2-12H,13H2,1H3
InChIKeyFDLLLGFTKUUEAT-UHFFFAOYSA-N
XLogP4.00
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-prop-1-enoxyindazole?
The IUPAC name of 1-benzyl-3-prop-1-enoxyindazole (CID 53421497) is 1-benzyl-3-prop-1-enoxyindazole.
What is the SMILES notation for 1-benzyl-3-prop-1-enoxyindazole?
The canonical SMILES for 1-benzyl-3-prop-1-enoxyindazole is CC=COc1nn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzyl-3-prop-1-enoxyindazole?
The InChIKey is FDLLLGFTKUUEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-2-12-20-17-15-10-6-7-11-16(15)19(18-17)13-14-8-4-3-5-9-14/h2-12H,13H2,1H3.
What are the key properties of 1-benzyl-3-prop-1-enoxyindazole?
1-benzyl-3-prop-1-enoxyindazole has a molecular weight of 264.33 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-prop-1-enoxyindazole is sourced from PubChem (CID 53421497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).