ethyl 7-acetyloxy-1-methylindazole-5-carboxylate

C13H14N2O4 — CID 170986034

IUPACethyl 7-acetyloxy-1-methylindazole-5-carboxylate
SMILESCCOC(=O)c1cc(OC(C)=O)c2c(cnn2C)c1
InChIInChI=1S/C13H14N2O4/c1-4-18-13(17)9-5-10-7-14-15(3)12(10)11(6-9)19-8(2)16/h5-7H,4H2,1-3H3
InChIKeyQBUUXWUZVSIVDX-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.68
Rot. Bonds3

About ethyl 7-acetyloxy-1-methylindazole-5-carboxylate

ethyl 7-acetyloxy-1-methylindazole-5-carboxylate (PubChem CID 170986034) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 7-acetyloxy-1-methylindazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-acetyloxy-1-methylindazole-5-carboxylate
PubChem CID170986034
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Nameethyl 7-acetyloxy-1-methylindazole-5-carboxylate
SMILESCCOC(=O)c1cc(OC(C)=O)c2c(cnn2C)c1
InChIInChI=1S/C13H14N2O4/c1-4-18-13(17)9-5-10-7-14-15(3)12(10)11(6-9)19-8(2)16/h5-7H,4H2,1-3H3
InChIKeyQBUUXWUZVSIVDX-UHFFFAOYSA-N
XLogP1.68
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-acetyloxy-2,3-dimethylbenzimidazole-5-carboxylate
CID 121004665
ethyl 5-acetyloxy-6-iodopyridine-3-carboxylate
CID 154776202
ethyl 1-acetyl-7-acetyloxy-3-(2-methylpropyl)indazole-5-carboxylate
CID 15306518
ethyl 4-acetyloxy-7-methoxynaphthalene-2-carboxylate
CID 14971234
ethyl 4-[5,6,7-tris(4-ethoxycarbonylphenyl)-1-methylindazol-4-yl]benzoate
CID 132967580
ethyl 7-hydroxy-1-(oxan-2-yl)indazole-5-carboxylate
CID 66920492
ethyl 2-(1-methylindazol-5-yl)-2-oxoacetate
CID 86700316
7-[4-(3-hydroxypropoxy)phenoxy]-1-methylindazole-5-carboxamide
CID 177176497
ethyl 3-amino-8-methoxyquinoline-6-carboxylate
CID 156872720
ethyl 1,7-dimethylindole-5-carboxylate
CID 137376085
ethyl 1-(4-aminobutyl)indazole-5-carboxylate
CID 10659083
ethyl 4-acetyloxy-1,2-dimethylpyrrole-3-carboxylate
CID 121006178

Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetyloxy-1-methylindazole-5-carboxylate?
The IUPAC name of ethyl 7-acetyloxy-1-methylindazole-5-carboxylate (CID 170986034) is ethyl 7-acetyloxy-1-methylindazole-5-carboxylate.
What is the SMILES notation for ethyl 7-acetyloxy-1-methylindazole-5-carboxylate?
The canonical SMILES for ethyl 7-acetyloxy-1-methylindazole-5-carboxylate is CCOC(=O)c1cc(OC(C)=O)c2c(cnn2C)c1.
What is the InChIKey of ethyl 7-acetyloxy-1-methylindazole-5-carboxylate?
The InChIKey is QBUUXWUZVSIVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-4-18-13(17)9-5-10-7-14-15(3)12(10)11(6-9)19-8(2)16/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 7-acetyloxy-1-methylindazole-5-carboxylate?
ethyl 7-acetyloxy-1-methylindazole-5-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-acetyloxy-1-methylindazole-5-carboxylate is sourced from PubChem (CID 170986034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).