methyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate

C24H21BrN6O4 — CID 158639348

IUPACmethyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(Br)c(N)nn2)cc1.COC(=O)c1ccc(-c2ccc(N)nn2)cc1
InChIInChI=1S/C12H10BrN3O2.C12H11N3O2/c1-18-12(17)8-4-2-7(3-5-8)10-6-9(13)11(14)16-15-10;1-17-12(16)9-4-2-8(3-5-9)10-6-7-11(13)15-14-10/h2-6H,1H3,(H2,14,16);2-7H,1H3,(H2,13,15)
InChIKeyIAEHDULYJBHOTM-UHFFFAOYSA-N
MW537.37 g/mol
LogP3.79
Rot. Bonds4

About methyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate

methyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate (PubChem CID 158639348) has the molecular formula C24H21BrN6O4 and a molecular weight of 537.37 g/mol. Its IUPAC name is methyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate
PubChem CID158639348
Molecular FormulaC24H21BrN6O4
Molecular Weight537.37 g/mol
Exact Mass536.08
IUPAC Namemethyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(Br)c(N)nn2)cc1.COC(=O)c1ccc(-c2ccc(N)nn2)cc1
InChIInChI=1S/C12H10BrN3O2.C12H11N3O2/c1-18-12(17)8-4-2-7(3-5-8)10-6-9(13)11(14)16-15-10;1-17-12(16)9-4-2-8(3-5-9)10-6-7-11(13)15-14-10/h2-6H,1H3,(H2,14,16);2-7H,1H3,(H2,13,15)
InChIKeyIAEHDULYJBHOTM-UHFFFAOYSA-N
XLogP3.79
TPSA156.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.37
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate with MolForge

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Related Compounds

methyl 3-(6-aminopyridazin-3-yl)benzoate
CID 86682701
methyl 4-(6-amino-5-bromo-3-pyridinyl)benzoate
CID 170556001
methyl 4-(4-bromo-3-carbamoylphenyl)benzoate
CID 170794910
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(2-amino-1,3-thiazol-4-yl)benzoate
CID 2060012
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 2-aminoquinoline-7-carboxylate
CID 118266696
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 4-(5-methyl-1H-pyrazol-3-yl)benzoate
CID 21023715
methyl 4-(6-amino-5-methyl-3-pyridinyl)benzoate
CID 82556066
methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate
CID 178039598
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate?
The IUPAC name of methyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate (CID 158639348) is methyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate.
What is the SMILES notation for methyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate?
The canonical SMILES for methyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate is COC(=O)c1ccc(-c2cc(Br)c(N)nn2)cc1.COC(=O)c1ccc(-c2ccc(N)nn2)cc1.
What is the InChIKey of methyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate?
The InChIKey is IAEHDULYJBHOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2.C12H11N3O2/c1-18-12(17)8-4-2-7(3-5-8)10-6-9(13)11(14)16-15-10;1-17-12(16)9-4-2-8(3-5-9)10-6-7-11(13)15-14-10/h2-6H,1H3,(H2,14,16);2-7H,1H3,(H2,13,15).
What are the key properties of methyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate?
methyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate has a molecular weight of 537.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-amino-5-bromopyridazin-3-yl)benzoate;methyl 4-(6-aminopyridazin-3-yl)benzoate is sourced from PubChem (CID 158639348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).