1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one

C14H13BrO2 — CID 81288975

IUPAC1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one
SMILESCC(=O)Cc1ccc(-c2ccc(Br)cc2C)o1
InChIInChI=1S/C14H13BrO2/c1-9-7-11(15)3-5-13(9)14-6-4-12(17-14)8-10(2)16/h3-7H,8H2,1-2H3
InChIKeyNLFFSOKNXPKTBX-UHFFFAOYSA-N
MW293.16 g/mol
LogP4.15
Rot. Bonds3

About 1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one

1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one (PubChem CID 81288975) has the molecular formula C14H13BrO2 and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one
PubChem CID81288975
Molecular FormulaC14H13BrO2
Molecular Weight293.16 g/mol
Exact Mass292.01
IUPAC Name1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one
SMILESCC(=O)Cc1ccc(-c2ccc(Br)cc2C)o1
InChIInChI=1S/C14H13BrO2/c1-9-7-11(15)3-5-13(9)14-6-4-12(17-14)8-10(2)16/h3-7H,8H2,1-2H3
InChIKeyNLFFSOKNXPKTBX-UHFFFAOYSA-N
XLogP4.15
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one?
The IUPAC name of 1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one (CID 81288975) is 1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one.
What is the SMILES notation for 1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one?
The canonical SMILES for 1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one is CC(=O)Cc1ccc(-c2ccc(Br)cc2C)o1.
What is the InChIKey of 1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one?
The InChIKey is NLFFSOKNXPKTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO2/c1-9-7-11(15)3-5-13(9)14-6-4-12(17-14)8-10(2)16/h3-7H,8H2,1-2H3.
What are the key properties of 1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one?
1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one has a molecular weight of 293.16 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one is sourced from PubChem (CID 81288975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).