3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one

C14H14BrNO3 — CID 561049

IUPAC3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one
SMILESCC(=O)CC1OC(=O)C(Br)=C1NCc1ccccc1
InChIInChI=1S/C14H14BrNO3/c1-9(17)7-11-13(12(15)14(18)19-11)16-8-10-5-3-2-4-6-10/h2-6,11,16H,7-8H2,1H3
InChIKeyJPWFSZHWSJZTPM-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.29
Rot. Bonds5

About 3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one

3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one (PubChem CID 561049) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one
PubChem CID561049
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one
SMILESCC(=O)CC1OC(=O)C(Br)=C1NCc1ccccc1
InChIInChI=1S/C14H14BrNO3/c1-9(17)7-11-13(12(15)14(18)19-11)16-8-10-5-3-2-4-6-10/h2-6,11,16H,7-8H2,1H3
InChIKeyJPWFSZHWSJZTPM-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one?
The IUPAC name of 3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one (CID 561049) is 3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one.
What is the SMILES notation for 3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one?
The canonical SMILES for 3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one is CC(=O)CC1OC(=O)C(Br)=C1NCc1ccccc1.
What is the InChIKey of 3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one?
The InChIKey is JPWFSZHWSJZTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-9(17)7-11-13(12(15)14(18)19-11)16-8-10-5-3-2-4-6-10/h2-6,11,16H,7-8H2,1H3.
What are the key properties of 3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one?
3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one has a molecular weight of 324.17 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-bromo-2-(2-oxopropyl)-2H-furan-5-one is sourced from PubChem (CID 561049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).