methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate

C10H9BrN2O2 — CID 131301308

IUPACmethyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate
SMILESCOC(=O)c1cc(CN)cc(C#N)c1Br
InChIInChI=1S/C10H9BrN2O2/c1-15-10(14)8-3-6(4-12)2-7(5-13)9(8)11/h2-3H,4,12H2,1H3
InChIKeySHRXBQVSKVBBOU-UHFFFAOYSA-N
MW269.10 g/mol
LogP1.57
Rot. Bonds2

About methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate

methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate (PubChem CID 131301308) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate
PubChem CID131301308
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Namemethyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate
SMILESCOC(=O)c1cc(CN)cc(C#N)c1Br
InChIInChI=1S/C10H9BrN2O2/c1-15-10(14)8-3-6(4-12)2-7(5-13)9(8)11/h2-3H,4,12H2,1H3
InChIKeySHRXBQVSKVBBOU-UHFFFAOYSA-N
XLogP1.57
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-amino-2-bromo-3-cyanobenzoate
CID 170626203
2-bromo-3-cyano-5-ethylbenzoic acid
CID 118997940
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
CID 131493610
methyl 2-bromo-3-cyano-5-(difluoromethoxy)benzoate
CID 171011344
methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134645875
methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate
CID 131470636
methyl 3-bromo-4-cyano-2-ethylbenzoate
CID 131265914
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
5-(aminomethyl)-2-bromo-3-chlorobenzonitrile
CID 171012664
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
ethyl 5-(aminomethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134650235

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate?
The IUPAC name of methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate (CID 131301308) is methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate.
What is the SMILES notation for methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate?
The canonical SMILES for methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate is COC(=O)c1cc(CN)cc(C#N)c1Br.
What is the InChIKey of methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate?
The InChIKey is SHRXBQVSKVBBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-15-10(14)8-3-6(4-12)2-7(5-13)9(8)11/h2-3H,4,12H2,1H3.
What are the key properties of methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate?
methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate has a molecular weight of 269.10 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-2-bromo-3-cyanobenzoate is sourced from PubChem (CID 131301308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).