methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate

C13H11BrN2O2 — CID 178039598

IUPACmethyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate
SMILESCOC(=O)c1cccc(-c2cnc(N)c(Br)c2)c1
InChIInChI=1S/C13H11BrN2O2/c1-18-13(17)9-4-2-3-8(5-9)10-6-11(14)12(15)16-7-10/h2-7H,1H3,(H2,15,16)
InChIKeyCFZGMXYJEJEJQY-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.88
Rot. Bonds2

About methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate

methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate (PubChem CID 178039598) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate
PubChem CID178039598
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Namemethyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate
SMILESCOC(=O)c1cccc(-c2cnc(N)c(Br)c2)c1
InChIInChI=1S/C13H11BrN2O2/c1-18-13(17)9-4-2-3-8(5-9)10-6-11(14)12(15)16-7-10/h2-7H,1H3,(H2,15,16)
InChIKeyCFZGMXYJEJEJQY-UHFFFAOYSA-N
XLogP2.88
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(6-amino-5-bromo-3-pyridinyl)benzoate
CID 170556001
methyl 3-(2-amino-4-pyridinyl)benzoate
CID 82556028
methyl 3-(5,6-dimethoxy-3-pyridinyl)benzoate
CID 90046409
5-(3-methoxycarbonylphenyl)pyridine-2-carboxylic acid
CID 50998562
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-pyridin-4-ylbenzoate
CID 5152687
methyl 3-(6-cyano-3-pyridinyl)benzoate
CID 69487036
methyl 3-(6-aminopyridazin-3-yl)benzoate
CID 86682701
methyl 4-(6-amino-5-methyl-3-pyridinyl)benzoate
CID 82556066
methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate
CID 70992018
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134634074

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate?
The IUPAC name of methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate (CID 178039598) is methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate.
What is the SMILES notation for methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate?
The canonical SMILES for methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate is COC(=O)c1cccc(-c2cnc(N)c(Br)c2)c1.
What is the InChIKey of methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate?
The InChIKey is CFZGMXYJEJEJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-18-13(17)9-4-2-3-8(5-9)10-6-11(14)12(15)16-7-10/h2-7H,1H3,(H2,15,16).
What are the key properties of methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate?
methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate has a molecular weight of 307.15 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate is sourced from PubChem (CID 178039598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).