1H-indazole;propan-2-yl acetate

C12H16N2O2 — CID 90269104

IUPAC1H-indazole;propan-2-yl acetate
SMILESCC(=O)OC(C)C.c1ccc2[nH]ncc2c1
InChIInChI=1S/C7H6N2.C5H10O2/c1-2-4-7-6(3-1)5-8-9-7;1-4(2)7-5(3)6/h1-5H,(H,8,9);4H,1-3H3
InChIKeyUNNBIMGPHXYCQU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.52
Rot. Bonds1

About 1H-indazole;propan-2-yl acetate

1H-indazole;propan-2-yl acetate (PubChem CID 90269104) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1H-indazole;propan-2-yl acetate.

Molecular Properties

Compound Name1H-indazole;propan-2-yl acetate
PubChem CID90269104
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1H-indazole;propan-2-yl acetate
SMILESCC(=O)OC(C)C.c1ccc2[nH]ncc2c1
InChIInChI=1S/C7H6N2.C5H10O2/c1-2-4-7-6(3-1)5-8-9-7;1-4(2)7-5(3)6/h1-5H,(H,8,9);4H,1-3H3
InChIKeyUNNBIMGPHXYCQU-UHFFFAOYSA-N
XLogP2.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-indazole;propan-2-yl acetate?
The IUPAC name of 1H-indazole;propan-2-yl acetate (CID 90269104) is 1H-indazole;propan-2-yl acetate.
What is the SMILES notation for 1H-indazole;propan-2-yl acetate?
The canonical SMILES for 1H-indazole;propan-2-yl acetate is CC(=O)OC(C)C.c1ccc2[nH]ncc2c1.
What is the InChIKey of 1H-indazole;propan-2-yl acetate?
The InChIKey is UNNBIMGPHXYCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C5H10O2/c1-2-4-7-6(3-1)5-8-9-7;1-4(2)7-5(3)6/h1-5H,(H,8,9);4H,1-3H3.
What are the key properties of 1H-indazole;propan-2-yl acetate?
1H-indazole;propan-2-yl acetate has a molecular weight of 220.27 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazole;propan-2-yl acetate is sourced from PubChem (CID 90269104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).