methyl 5-bromo-2-(trideuteriomethylamino)benzoate

C9H10BrNO2 — CID 155292068

IUPACmethyl 5-bromo-2-(trideuteriomethylamino)benzoate
SMILES[2H]C([2H])([2H])Nc1ccc(Br)cc1C(=O)OC
InChIInChI=1S/C9H10BrNO2/c1-11-8-4-3-6(10)5-7(8)9(12)13-2/h3-5,11H,1-2H3/i1D3
InChIKeyTUQRZARLAYWDBD-FIBGUPNXSA-N
MW247.11 g/mol
LogP2.28
Rot. Bonds3

About methyl 5-bromo-2-(trideuteriomethylamino)benzoate

methyl 5-bromo-2-(trideuteriomethylamino)benzoate (PubChem CID 155292068) has the molecular formula C9H10BrNO2 and a molecular weight of 247.11 g/mol. Its IUPAC name is methyl 5-bromo-2-(trideuteriomethylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(trideuteriomethylamino)benzoate
PubChem CID155292068
Molecular FormulaC9H10BrNO2
Molecular Weight247.11 g/mol
Exact Mass246.01
IUPAC Namemethyl 5-bromo-2-(trideuteriomethylamino)benzoate
SMILES[2H]C([2H])([2H])Nc1ccc(Br)cc1C(=O)OC
InChIInChI=1S/C9H10BrNO2/c1-11-8-4-3-6(10)5-7(8)9(12)13-2/h3-5,11H,1-2H3/i1D3
InChIKeyTUQRZARLAYWDBD-FIBGUPNXSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 5-bromo-2-(trideuteriomethylamino)benzoate 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-bromo-2-(ethylcarbamoylamino)benzoate
CID 799287
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 5-bromo-2-[(2-bromobenzoyl)amino]benzoate
CID 19168688
methyl 5-bromo-2-(phenylcarbamoylamino)benzoate
CID 939786
methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate
CID 1323538
5-bromo-N-methyl-2-(methylamino)benzamide
CID 130751837
methyl 5-bromo-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoate
CID 8867169
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
CID 86280419
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 8001465
methyl 2-(methylamino)-5-nitrosobenzoate
CID 82254168

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(trideuteriomethylamino)benzoate?
The IUPAC name of methyl 5-bromo-2-(trideuteriomethylamino)benzoate (CID 155292068) is methyl 5-bromo-2-(trideuteriomethylamino)benzoate.
What is the SMILES notation for methyl 5-bromo-2-(trideuteriomethylamino)benzoate?
The canonical SMILES for methyl 5-bromo-2-(trideuteriomethylamino)benzoate is [2H]C([2H])([2H])Nc1ccc(Br)cc1C(=O)OC.
What is the InChIKey of methyl 5-bromo-2-(trideuteriomethylamino)benzoate?
The InChIKey is TUQRZARLAYWDBD-FIBGUPNXSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-11-8-4-3-6(10)5-7(8)9(12)13-2/h3-5,11H,1-2H3/i1D3.
What are the key properties of methyl 5-bromo-2-(trideuteriomethylamino)benzoate?
methyl 5-bromo-2-(trideuteriomethylamino)benzoate has a molecular weight of 247.11 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(trideuteriomethylamino)benzoate is sourced from PubChem (CID 155292068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).