methyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate

C21H24BrN5O6 — CID 167591522

IUPACmethyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate
SMILESCOC(=O)c1cc(N)c(OC)c(-c2cnn(C)n2)c1.COC(=O)c1cc(N)c(OC)c(Br)c1
InChIInChI=1S/C12H14N4O3.C9H10BrNO3/c1-16-14-6-10(15-16)8-4-7(12(17)19-3)5-9(13)11(8)18-2;1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h4-6H,13H2,1-3H3;3-4H,11H2,1-2H3
InChIKeyIMSBCTGNOHIIOR-UHFFFAOYSA-N
MW522.36 g/mol
LogP2.69
Rot. Bonds5

About methyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate

methyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate (PubChem CID 167591522) has the molecular formula C21H24BrN5O6 and a molecular weight of 522.36 g/mol. Its IUPAC name is methyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate
PubChem CID167591522
Molecular FormulaC21H24BrN5O6
Molecular Weight522.36 g/mol
Exact Mass521.09
IUPAC Namemethyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate
SMILESCOC(=O)c1cc(N)c(OC)c(-c2cnn(C)n2)c1.COC(=O)c1cc(N)c(OC)c(Br)c1
InChIInChI=1S/C12H14N4O3.C9H10BrNO3/c1-16-14-6-10(15-16)8-4-7(12(17)19-3)5-9(13)11(8)18-2;1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h4-6H,13H2,1-3H3;3-4H,11H2,1-2H3
InChIKeyIMSBCTGNOHIIOR-UHFFFAOYSA-N
XLogP2.69
TPSA153.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate with MolForge

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Related Compounds

methyl 3-(5-amino-1-methylpyrazol-3-yl)-4,5-dimethoxybenzoate
CID 117470471
1-(3-amino-5-bromo-4-methoxyphenyl)ethanone
CID 14734843
4-bromo-1-methylindazole-6-carboxamide;methyl 4-bromo-1-methylindazole-6-carboxylate
CID 159541416
6-fluoro-2-methoxy-3-(2-methyltriazol-4-yl)aniline
CID 166510237
methyl 5-bromo-6-hydrazinylpyridine-3-carboxylate
CID 58208024
6-amino-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 167560703
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate
CID 21252421
methyl 5-bromoquinazoline-7-carboxylate
CID 171373776
methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
CID 50883037
methyl 3-amino-4-bromo-5-(trifluoromethyl)benzoate
CID 131398772
2-[6-chloro-4-[5-ethyl-2-methoxy-3-(2-methyltriazol-4-yl)anilino]pyridazin-3-yl]-N-(trideuteriomethyl)acetamide
CID 171474634

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate?
The IUPAC name of methyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate (CID 167591522) is methyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate.
What is the SMILES notation for methyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate?
The canonical SMILES for methyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate is COC(=O)c1cc(N)c(OC)c(-c2cnn(C)n2)c1.COC(=O)c1cc(N)c(OC)c(Br)c1.
What is the InChIKey of methyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate?
The InChIKey is IMSBCTGNOHIIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3.C9H10BrNO3/c1-16-14-6-10(15-16)8-4-7(12(17)19-3)5-9(13)11(8)18-2;1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h4-6H,13H2,1-3H3;3-4H,11H2,1-2H3.
What are the key properties of methyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate?
methyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate has a molecular weight of 522.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate is sourced from PubChem (CID 167591522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).