2-propan-2-yl-1H-indazol-3-one

C10H12N2O — CID 51361321

IUPAC2-propan-2-yl-1H-indazol-3-one
SMILESCC(C)n1[nH]c2ccccc2c1=O
InChIInChI=1S/C10H12N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-12/h3-7,11H,1-2H3
InChIKeyXIMAECNFJCQOPQ-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.91
Rot. Bonds1

About 2-propan-2-yl-1H-indazol-3-one

2-propan-2-yl-1H-indazol-3-one (PubChem CID 51361321) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-propan-2-yl-1H-indazol-3-one.

Molecular Properties

Compound Name2-propan-2-yl-1H-indazol-3-one
PubChem CID51361321
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name2-propan-2-yl-1H-indazol-3-one
SMILESCC(C)n1[nH]c2ccccc2c1=O
InChIInChI=1S/C10H12N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-12/h3-7,11H,1-2H3
InChIKeyXIMAECNFJCQOPQ-UHFFFAOYSA-N
XLogP1.91
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1H-indazol-3-one?
The IUPAC name of 2-propan-2-yl-1H-indazol-3-one (CID 51361321) is 2-propan-2-yl-1H-indazol-3-one.
What is the SMILES notation for 2-propan-2-yl-1H-indazol-3-one?
The canonical SMILES for 2-propan-2-yl-1H-indazol-3-one is CC(C)n1[nH]c2ccccc2c1=O.
What is the InChIKey of 2-propan-2-yl-1H-indazol-3-one?
The InChIKey is XIMAECNFJCQOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-12/h3-7,11H,1-2H3.
What are the key properties of 2-propan-2-yl-1H-indazol-3-one?
2-propan-2-yl-1H-indazol-3-one has a molecular weight of 176.22 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1H-indazol-3-one is sourced from PubChem (CID 51361321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).