ethenyl 4-acetyl-1H-indazole-3-carboxylate

C12H10N2O3 — CID 67480598

IUPACethenyl 4-acetyl-1H-indazole-3-carboxylate
SMILESC=COC(=O)c1n[nH]c2cccc(C(C)=O)c12
InChIInChI=1S/C12H10N2O3/c1-3-17-12(16)11-10-8(7(2)15)5-4-6-9(10)13-14-11/h3-6H,1H2,2H3,(H,13,14)
InChIKeySJAMNAXWIOWVCD-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.07
Rot. Bonds3

About ethenyl 4-acetyl-1H-indazole-3-carboxylate

ethenyl 4-acetyl-1H-indazole-3-carboxylate (PubChem CID 67480598) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is ethenyl 4-acetyl-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethenyl 4-acetyl-1H-indazole-3-carboxylate
PubChem CID67480598
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Nameethenyl 4-acetyl-1H-indazole-3-carboxylate
SMILESC=COC(=O)c1n[nH]c2cccc(C(C)=O)c12
InChIInChI=1S/C12H10N2O3/c1-3-17-12(16)11-10-8(7(2)15)5-4-6-9(10)13-14-11/h3-6H,1H2,2H3,(H,13,14)
InChIKeySJAMNAXWIOWVCD-UHFFFAOYSA-N
XLogP2.07
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 4-acetyl-1H-indazole-3-carboxylate?
The IUPAC name of ethenyl 4-acetyl-1H-indazole-3-carboxylate (CID 67480598) is ethenyl 4-acetyl-1H-indazole-3-carboxylate.
What is the SMILES notation for ethenyl 4-acetyl-1H-indazole-3-carboxylate?
The canonical SMILES for ethenyl 4-acetyl-1H-indazole-3-carboxylate is C=COC(=O)c1n[nH]c2cccc(C(C)=O)c12.
What is the InChIKey of ethenyl 4-acetyl-1H-indazole-3-carboxylate?
The InChIKey is SJAMNAXWIOWVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-3-17-12(16)11-10-8(7(2)15)5-4-6-9(10)13-14-11/h3-6H,1H2,2H3,(H,13,14).
What are the key properties of ethenyl 4-acetyl-1H-indazole-3-carboxylate?
ethenyl 4-acetyl-1H-indazole-3-carboxylate has a molecular weight of 230.22 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-acetyl-1H-indazole-3-carboxylate is sourced from PubChem (CID 67480598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).