methyl 1-benzoyl-5-bromoindazole-3-carboxylate

C16H11BrN2O3 — CID 71819101

IUPACmethyl 1-benzoyl-5-bromoindazole-3-carboxylate
SMILESCOC(=O)c1nn(C(=O)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C16H11BrN2O3/c1-22-16(21)14-12-9-11(17)7-8-13(12)19(18-14)15(20)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyXNJLMIHHGJBDLJ-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.27
Rot. Bonds2

About methyl 1-benzoyl-5-bromoindazole-3-carboxylate

methyl 1-benzoyl-5-bromoindazole-3-carboxylate (PubChem CID 71819101) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is methyl 1-benzoyl-5-bromoindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzoyl-5-bromoindazole-3-carboxylate
PubChem CID71819101
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Namemethyl 1-benzoyl-5-bromoindazole-3-carboxylate
SMILESCOC(=O)c1nn(C(=O)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C16H11BrN2O3/c1-22-16(21)14-12-9-11(17)7-8-13(12)19(18-14)15(20)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyXNJLMIHHGJBDLJ-UHFFFAOYSA-N
XLogP3.27
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzoyl-5-bromoindazole-3-carboxylate?
The IUPAC name of methyl 1-benzoyl-5-bromoindazole-3-carboxylate (CID 71819101) is methyl 1-benzoyl-5-bromoindazole-3-carboxylate.
What is the SMILES notation for methyl 1-benzoyl-5-bromoindazole-3-carboxylate?
The canonical SMILES for methyl 1-benzoyl-5-bromoindazole-3-carboxylate is COC(=O)c1nn(C(=O)c2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of methyl 1-benzoyl-5-bromoindazole-3-carboxylate?
The InChIKey is XNJLMIHHGJBDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3/c1-22-16(21)14-12-9-11(17)7-8-13(12)19(18-14)15(20)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of methyl 1-benzoyl-5-bromoindazole-3-carboxylate?
methyl 1-benzoyl-5-bromoindazole-3-carboxylate has a molecular weight of 359.18 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzoyl-5-bromoindazole-3-carboxylate is sourced from PubChem (CID 71819101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).