methyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate

C13H14BrNO4 — CID 106851916

IUPACmethyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate
SMILESCCNC(c1ccc(C(=O)OC)o1)c1ccoc1Br
InChIInChI=1S/C13H14BrNO4/c1-3-15-11(8-6-7-18-12(8)14)9-4-5-10(19-9)13(16)17-2/h4-7,11,15H,3H2,1-2H3
InChIKeyKHILEUKNJDYQNY-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.12
Rot. Bonds5

About methyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate

methyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate (PubChem CID 106851916) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is methyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate
PubChem CID106851916
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Namemethyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate
SMILESCCNC(c1ccc(C(=O)OC)o1)c1ccoc1Br
InChIInChI=1S/C13H14BrNO4/c1-3-15-11(8-6-7-18-12(8)14)9-4-5-10(19-9)13(16)17-2/h4-7,11,15H,3H2,1-2H3
InChIKeyKHILEUKNJDYQNY-UHFFFAOYSA-N
XLogP3.12
TPSA64.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate (CID 106851916) is methyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate is CCNC(c1ccc(C(=O)OC)o1)c1ccoc1Br.
What is the InChIKey of methyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate?
The InChIKey is KHILEUKNJDYQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-3-15-11(8-6-7-18-12(8)14)9-4-5-10(19-9)13(16)17-2/h4-7,11,15H,3H2,1-2H3.
What are the key properties of methyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate?
methyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate has a molecular weight of 328.16 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-bromofuran-3-yl)-(ethylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 106851916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).