2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde

C12H14N2O2 — CID 105472389

IUPAC2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde
SMILESCC(C)Cn1[nH]c2c(C=O)cccc2c1=O
InChIInChI=1S/C12H14N2O2/c1-8(2)6-14-12(16)10-5-3-4-9(7-15)11(10)13-14/h3-5,7-8,13H,6H2,1-2H3
InChIKeyRXMAPPJDZDFVOH-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.80
Rot. Bonds3

About 2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde

2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde (PubChem CID 105472389) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde.

Molecular Properties

Compound Name2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde
PubChem CID105472389
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde
SMILESCC(C)Cn1[nH]c2c(C=O)cccc2c1=O
InChIInChI=1S/C12H14N2O2/c1-8(2)6-14-12(16)10-5-3-4-9(7-15)11(10)13-14/h3-5,7-8,13H,6H2,1-2H3
InChIKeyRXMAPPJDZDFVOH-UHFFFAOYSA-N
XLogP1.80
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde?
The IUPAC name of 2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde (CID 105472389) is 2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde.
What is the SMILES notation for 2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde?
The canonical SMILES for 2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde is CC(C)Cn1[nH]c2c(C=O)cccc2c1=O.
What is the InChIKey of 2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde?
The InChIKey is RXMAPPJDZDFVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8(2)6-14-12(16)10-5-3-4-9(7-15)11(10)13-14/h3-5,7-8,13H,6H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde?
2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde has a molecular weight of 218.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-3-oxo-1H-indazole-7-carbaldehyde is sourced from PubChem (CID 105472389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).