methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate

C13H11Br2NO3 — CID 63450833

IUPACmethyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NCc1ccoc1
InChIInChI=1S/C13H11Br2NO3/c1-18-13(17)10-4-9(14)5-11(15)12(10)16-6-8-2-3-19-7-8/h2-5,7,16H,6H2,1H3
InChIKeyANJODYSWJGXWOO-UHFFFAOYSA-N
MW389.04 g/mol
LogP4.20
Rot. Bonds4

About methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate

methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate (PubChem CID 63450833) has the molecular formula C13H11Br2NO3 and a molecular weight of 389.04 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate
PubChem CID63450833
Molecular FormulaC13H11Br2NO3
Molecular Weight389.04 g/mol
Exact Mass386.91
IUPAC Namemethyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NCc1ccoc1
InChIInChI=1S/C13H11Br2NO3/c1-18-13(17)10-4-9(14)5-11(15)12(10)16-6-8-2-3-19-7-8/h2-5,7,16H,6H2,1H3
InChIKeyANJODYSWJGXWOO-UHFFFAOYSA-N
XLogP4.20
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.04
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3,5-dibromo-2-(furan-3-ylmethylamino)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 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569354
methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81412150
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate
CID 63452023
methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate
CID 79345517
methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate
CID 79473751
methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate
CID 103833532
methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
CID 54863064
2-bromo-N-(furan-3-ylmethyl)-5-methoxybenzamide
CID 47204815
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate
CID 104652809
5-bromo-2-chloro-N-(furan-3-ylmethyl)benzamide
CID 47204861

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate?
The IUPAC name of methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate (CID 63450833) is methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate is COC(=O)c1cc(Br)cc(Br)c1NCc1ccoc1.
What is the InChIKey of methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate?
The InChIKey is ANJODYSWJGXWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO3/c1-18-13(17)10-4-9(14)5-11(15)12(10)16-6-8-2-3-19-7-8/h2-5,7,16H,6H2,1H3.
What are the key properties of methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate?
methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate has a molecular weight of 389.04 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate is sourced from PubChem (CID 63450833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).