(3-acetyl-1H-indazol-6-yl)methyl acetate

C12H12N2O3 — CID 70075909

IUPAC(3-acetyl-1H-indazol-6-yl)methyl acetate
SMILESCC(=O)OCc1ccc2c(C(C)=O)n[nH]c2c1
InChIInChI=1S/C12H12N2O3/c1-7(15)12-10-4-3-9(6-17-8(2)16)5-11(10)13-14-12/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeySAKBNKJVTASBDK-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.83
Rot. Bonds3

About (3-acetyl-1H-indazol-6-yl)methyl acetate

(3-acetyl-1H-indazol-6-yl)methyl acetate (PubChem CID 70075909) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (3-acetyl-1H-indazol-6-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyl-1H-indazol-6-yl)methyl acetate
PubChem CID70075909
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(3-acetyl-1H-indazol-6-yl)methyl acetate
SMILESCC(=O)OCc1ccc2c(C(C)=O)n[nH]c2c1
InChIInChI=1S/C12H12N2O3/c1-7(15)12-10-4-3-9(6-17-8(2)16)5-11(10)13-14-12/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeySAKBNKJVTASBDK-UHFFFAOYSA-N
XLogP1.83
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-1H-indazol-6-yl)methyl acetate?
The IUPAC name of (3-acetyl-1H-indazol-6-yl)methyl acetate (CID 70075909) is (3-acetyl-1H-indazol-6-yl)methyl acetate.
What is the SMILES notation for (3-acetyl-1H-indazol-6-yl)methyl acetate?
The canonical SMILES for (3-acetyl-1H-indazol-6-yl)methyl acetate is CC(=O)OCc1ccc2c(C(C)=O)n[nH]c2c1.
What is the InChIKey of (3-acetyl-1H-indazol-6-yl)methyl acetate?
The InChIKey is SAKBNKJVTASBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7(15)12-10-4-3-9(6-17-8(2)16)5-11(10)13-14-12/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of (3-acetyl-1H-indazol-6-yl)methyl acetate?
(3-acetyl-1H-indazol-6-yl)methyl acetate has a molecular weight of 232.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-1H-indazol-6-yl)methyl acetate is sourced from PubChem (CID 70075909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).