methyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate

C10H11BrN2O2 — CID 171528052

IUPACmethyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate
SMILESC/N=C/c1cc(Br)cc(C(=O)OC)c1N
InChIInChI=1S/C10H11BrN2O2/c1-13-5-6-3-7(11)4-8(9(6)12)10(14)15-2/h3-5H,12H2,1-2H3/b13-5+
InChIKeyXFUTXYWQIJYEAF-WLRTZDKTSA-N
MW271.11 g/mol
LogP1.87
Rot. Bonds2

About methyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate

methyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate (PubChem CID 171528052) has the molecular formula C10H11BrN2O2 and a molecular weight of 271.11 g/mol. Its IUPAC name is methyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate
PubChem CID171528052
Molecular FormulaC10H11BrN2O2
Molecular Weight271.11 g/mol
Exact Mass270.00
IUPAC Namemethyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate
SMILESC/N=C/c1cc(Br)cc(C(=O)OC)c1N
InChIInChI=1S/C10H11BrN2O2/c1-13-5-6-3-7(11)4-8(9(6)12)10(14)15-2/h3-5H,12H2,1-2H3/b13-5+
InChIKeyXFUTXYWQIJYEAF-WLRTZDKTSA-N
XLogP1.87
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-6-(methyliminomethyl)aniline
CID 164843127
methyl 3-amino-5-bromo-2-iodobenzoate
CID 63022282
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 5-bromo-2-cyano-3-formylbenzoate
CID 121227765
methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
CID 170130519
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate
CID 139334042
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate
CID 90693301
methyl 5-bromo-2-hydroxy-3-iodobenzoate
CID 3613951
methyl 3,4-diamino-5-bromo-2-hydroxybenzoate
CID 23046711

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate?
The IUPAC name of methyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate (CID 171528052) is methyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate?
The canonical SMILES for methyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate is C/N=C/c1cc(Br)cc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate?
The InChIKey is XFUTXYWQIJYEAF-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H11BrN2O2/c1-13-5-6-3-7(11)4-8(9(6)12)10(14)15-2/h3-5H,12H2,1-2H3/b13-5+.
What are the key properties of methyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate?
methyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate has a molecular weight of 271.11 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-bromo-3-(methyliminomethyl)benzoate is sourced from PubChem (CID 171528052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).