(3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate

C13H16N2O2 — CID 174621707

IUPAC(3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate
SMILESCc1[nH]nc2cc(OC(=O)C(C)(C)C)ccc12
InChIInChI=1S/C13H16N2O2/c1-8-10-6-5-9(7-11(10)15-14-8)17-12(16)13(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyUAQQGIZWTYVZJM-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.82
Rot. Bonds1

About (3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate

(3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate (PubChem CID 174621707) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate
PubChem CID174621707
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate
SMILESCc1[nH]nc2cc(OC(=O)C(C)(C)C)ccc12
InChIInChI=1S/C13H16N2O2/c1-8-10-6-5-9(7-11(10)15-14-8)17-12(16)13(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyUAQQGIZWTYVZJM-UHFFFAOYSA-N
XLogP2.82
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate?
The IUPAC name of (3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate (CID 174621707) is (3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate is Cc1[nH]nc2cc(OC(=O)C(C)(C)C)ccc12.
What is the InChIKey of (3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate?
The InChIKey is UAQQGIZWTYVZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8-10-6-5-9(7-11(10)15-14-8)17-12(16)13(2,3)4/h5-7H,1-4H3,(H,14,15).
What are the key properties of (3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate?
(3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate has a molecular weight of 232.28 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2H-indazol-6-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 174621707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).