dimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate

C15H13BrN2O6 — CID 108872954

IUPACdimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2ccc(Br)o2)c1
InChIInChI=1S/C15H13BrN2O6/c1-22-13(19)8-3-4-9(14(20)23-2)10(7-8)17-15(21)18-12-6-5-11(16)24-12/h3-7H,1-2H3,(H2,17,18,21)
InChIKeyCXHZRJOENCCUSU-UHFFFAOYSA-N
MW397.18 g/mol
LogP3.26
Rot. Bonds4

About dimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate

dimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate (PubChem CID 108872954) has the molecular formula C15H13BrN2O6 and a molecular weight of 397.18 g/mol. Its IUPAC name is dimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate
PubChem CID108872954
Molecular FormulaC15H13BrN2O6
Molecular Weight397.18 g/mol
Exact Mass396.00
IUPAC Namedimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2ccc(Br)o2)c1
InChIInChI=1S/C15H13BrN2O6/c1-22-13(19)8-3-4-9(14(20)23-2)10(7-8)17-15(21)18-12-6-5-11(16)24-12/h3-7H,1-2H3,(H2,17,18,21)
InChIKeyCXHZRJOENCCUSU-UHFFFAOYSA-N
XLogP3.26
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[(4-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108866342
dimethyl 2-[(3,4-dimethylphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 46859737
dimethyl 2-[(4-bromophenyl)methylcarbamoylamino]benzene-1,4-dicarboxylate
CID 108899471
dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108884661
1-(5-bromofuran-2-yl)-3-(2,4-dimethoxyphenyl)urea
CID 108872949
dimethyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]benzene-1,4-dicarboxylate
CID 2209325
dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108895118
dimethyl 2-(2-methylpentanoylamino)benzene-1,4-dicarboxylate
CID 3140483
dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate
CID 2957921
methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate
CID 171985742
dimethyl 2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 43885209
dimethyl 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]benzene-1,4-dicarboxylate
CID 108872211

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate (CID 108872954) is dimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2ccc(Br)o2)c1.
What is the InChIKey of dimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate?
The InChIKey is CXHZRJOENCCUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O6/c1-22-13(19)8-3-4-9(14(20)23-2)10(7-8)17-15(21)18-12-6-5-11(16)24-12/h3-7H,1-2H3,(H2,17,18,21).
What are the key properties of dimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate has a molecular weight of 397.18 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(5-bromofuran-2-yl)carbamoylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 108872954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).