2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde

C9H5ClN2O2 — CID 141071344

IUPAC2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1cccc2n[nH]c(Cl)c12
InChIInChI=1S/C9H5ClN2O2/c10-9-8-5(7(14)4-13)2-1-3-6(8)11-12-9/h1-4H,(H,11,12)
InChIKeyLLMRRPKJSCERRC-UHFFFAOYSA-N
MW208.60 g/mol
LogP1.60
Rot. Bonds2

About 2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde

2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde (PubChem CID 141071344) has the molecular formula C9H5ClN2O2 and a molecular weight of 208.60 g/mol. Its IUPAC name is 2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde
PubChem CID141071344
Molecular FormulaC9H5ClN2O2
Molecular Weight208.60 g/mol
Exact Mass208.00
IUPAC Name2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1cccc2n[nH]c(Cl)c12
InChIInChI=1S/C9H5ClN2O2/c10-9-8-5(7(14)4-13)2-1-3-6(8)11-12-9/h1-4H,(H,11,12)
InChIKeyLLMRRPKJSCERRC-UHFFFAOYSA-N
XLogP1.60
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde (CID 141071344) is 2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde is O=CC(=O)c1cccc2n[nH]c(Cl)c12.
What is the InChIKey of 2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde?
The InChIKey is LLMRRPKJSCERRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2/c10-9-8-5(7(14)4-13)2-1-3-6(8)11-12-9/h1-4H,(H,11,12).
What are the key properties of 2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde?
2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde has a molecular weight of 208.60 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2H-indazol-4-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 141071344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).