2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one

C12H12BrNO2 — CID 11616145

IUPAC2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one
SMILESCN(CC1C=CC(=O)O1)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO2/c1-14(8-11-6-7-12(15)16-11)10-4-2-9(13)3-5-10/h2-7,11H,8H2,1H3
InChIKeyDXEZNWSQNYIDBS-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.37
Rot. Bonds3

About 2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one

2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one (PubChem CID 11616145) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one
PubChem CID11616145
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one
SMILESCN(CC1C=CC(=O)O1)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO2/c1-14(8-11-6-7-12(15)16-11)10-4-2-9(13)3-5-10/h2-7,11H,8H2,1H3
InChIKeyDXEZNWSQNYIDBS-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one?
The IUPAC name of 2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one (CID 11616145) is 2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one.
What is the SMILES notation for 2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one?
The canonical SMILES for 2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one is CN(CC1C=CC(=O)O1)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one?
The InChIKey is DXEZNWSQNYIDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-14(8-11-6-7-12(15)16-11)10-4-2-9(13)3-5-10/h2-7,11H,8H2,1H3.
What are the key properties of 2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one?
2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one has a molecular weight of 282.14 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-N-methylanilino)methyl]-2H-furan-5-one is sourced from PubChem (CID 11616145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).