3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide

C13H12BrNO4 — CID 124591402

IUPAC3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide
SMILESC[C@@H](CC(=O)c1ccco1)NC(=O)c1occc1Br
InChIInChI=1S/C13H12BrNO4/c1-8(7-10(16)11-3-2-5-18-11)15-13(17)12-9(14)4-6-19-12/h2-6,8H,7H2,1H3,(H,15,17)/t8-/m0/s1
InChIKeyICVBVRIKLZTOKK-QMMMGPOBSA-N
MW326.15 g/mol
LogP3.03
Rot. Bonds5

About 3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide

3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 124591402) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide
PubChem CID124591402
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide
SMILESC[C@@H](CC(=O)c1ccco1)NC(=O)c1occc1Br
InChIInChI=1S/C13H12BrNO4/c1-8(7-10(16)11-3-2-5-18-11)15-13(17)12-9(14)4-6-19-12/h2-6,8H,7H2,1H3,(H,15,17)/t8-/m0/s1
InChIKeyICVBVRIKLZTOKK-QMMMGPOBSA-N
XLogP3.03
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of 3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide (CID 124591402) is 3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for 3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide is C[C@@H](CC(=O)c1ccco1)NC(=O)c1occc1Br.
What is the InChIKey of 3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is ICVBVRIKLZTOKK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12BrNO4/c1-8(7-10(16)11-3-2-5-18-11)15-13(17)12-9(14)4-6-19-12/h2-6,8H,7H2,1H3,(H,15,17)/t8-/m0/s1.
What are the key properties of 3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide?
3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 326.15 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 124591402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).