methyl 1-benzoylindazole-3-carboxylate

C16H12N2O3 — CID 53357861

IUPACmethyl 1-benzoylindazole-3-carboxylate
SMILESCOC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C16H12N2O3/c1-21-16(20)14-12-9-5-6-10-13(12)18(17-14)15(19)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyXZZBNNQOCGAOGE-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.51
Rot. Bonds2

About methyl 1-benzoylindazole-3-carboxylate

methyl 1-benzoylindazole-3-carboxylate (PubChem CID 53357861) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 1-benzoylindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzoylindazole-3-carboxylate
PubChem CID53357861
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Namemethyl 1-benzoylindazole-3-carboxylate
SMILESCOC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C16H12N2O3/c1-21-16(20)14-12-9-5-6-10-13(12)18(17-14)15(19)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyXZZBNNQOCGAOGE-UHFFFAOYSA-N
XLogP2.51
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzoylindazole-3-carboxylate?
The IUPAC name of methyl 1-benzoylindazole-3-carboxylate (CID 53357861) is methyl 1-benzoylindazole-3-carboxylate.
What is the SMILES notation for methyl 1-benzoylindazole-3-carboxylate?
The canonical SMILES for methyl 1-benzoylindazole-3-carboxylate is COC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of methyl 1-benzoylindazole-3-carboxylate?
The InChIKey is XZZBNNQOCGAOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-21-16(20)14-12-9-5-6-10-13(12)18(17-14)15(19)11-7-3-2-4-8-11/h2-10H,1H3.
What are the key properties of methyl 1-benzoylindazole-3-carboxylate?
methyl 1-benzoylindazole-3-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzoylindazole-3-carboxylate is sourced from PubChem (CID 53357861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).