methyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate

C14H14BrNO3 — CID 107982105

IUPACmethyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(N)c2cccc(C)c2Br)o1
InChIInChI=1S/C14H14BrNO3/c1-8-4-3-5-9(12(8)15)13(16)10-6-7-11(19-10)14(17)18-2/h3-7,13H,16H2,1-2H3
InChIKeySEJGGPOBIGTMNC-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.19
Rot. Bonds3

About methyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate

methyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate (PubChem CID 107982105) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is methyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate
PubChem CID107982105
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Namemethyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(N)c2cccc(C)c2Br)o1
InChIInChI=1S/C14H14BrNO3/c1-8-4-3-5-9(12(8)15)13(16)10-6-7-11(19-10)14(17)18-2/h3-7,13H,16H2,1-2H3
InChIKeySEJGGPOBIGTMNC-UHFFFAOYSA-N
XLogP3.19
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate (CID 107982105) is methyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate is COC(=O)c1ccc(C(N)c2cccc(C)c2Br)o1.
What is the InChIKey of methyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate?
The InChIKey is SEJGGPOBIGTMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-8-4-3-5-9(12(8)15)13(16)10-6-7-11(19-10)14(17)18-2/h3-7,13H,16H2,1-2H3.
What are the key properties of methyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate?
methyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate has a molecular weight of 324.17 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate is sourced from PubChem (CID 107982105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).