methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate

C13H11Br2NO3 — CID 107597258

IUPACmethyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2c(Br)cccc2Br)o1
InChIInChI=1S/C13H11Br2NO3/c1-18-13(17)11-6-5-8(19-11)7-16-12-9(14)3-2-4-10(12)15/h2-6,16H,7H2,1H3
InChIKeyAOFGJRGYDZDTKX-UHFFFAOYSA-N
MW389.04 g/mol
LogP4.20
Rot. Bonds4

About methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate

methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate (PubChem CID 107597258) has the molecular formula C13H11Br2NO3 and a molecular weight of 389.04 g/mol. Its IUPAC name is methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate
PubChem CID107597258
Molecular FormulaC13H11Br2NO3
Molecular Weight389.04 g/mol
Exact Mass386.91
IUPAC Namemethyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2c(Br)cccc2Br)o1
InChIInChI=1S/C13H11Br2NO3/c1-18-13(17)11-6-5-8(19-11)7-16-12-9(14)3-2-4-10(12)15/h2-6,16H,7H2,1H3
InChIKeyAOFGJRGYDZDTKX-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

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Related Compounds

methyl 5-[(2,6-dibromophenoxy)methyl]furan-2-carboxylate
CID 60594327
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate
CID 60699403
methyl 5-[[(6-fluoro-2-pyridinyl)amino]methyl]furan-2-carboxylate
CID 115628469
methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate
CID 43222339
methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate
CID 107601031
methyl 5-[(2-propan-2-ylanilino)methyl]furan-2-carboxylate
CID 43229669
methyl 5-[[2-(methoxymethyl)anilino]methyl]furan-2-carboxylate
CID 43779846
methyl 5-[[3-(methylcarbamoyl)anilino]methyl]furan-2-carboxylate
CID 43222502
methyl 5-[(ethoxyamino)methyl]furan-2-carboxylate
CID 115279422
methyl 5-[(2-phenylethylamino)methyl]furan-2-carboxylate
CID 43219084
methyl 5-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
CID 60936456

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate (CID 107597258) is methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate is COC(=O)c1ccc(CNc2c(Br)cccc2Br)o1.
What is the InChIKey of methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate?
The InChIKey is AOFGJRGYDZDTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO3/c1-18-13(17)11-6-5-8(19-11)7-16-12-9(14)3-2-4-10(12)15/h2-6,16H,7H2,1H3.
What are the key properties of methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate?
methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate 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 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 107597258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).