4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile

C13H10BrNO2 — CID 66643774

IUPAC4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile
SMILESCC1(C)OC(c2ccc(C#N)cc2)=C(Br)C1=O
InChIInChI=1S/C13H10BrNO2/c1-13(2)12(16)10(14)11(17-13)9-5-3-8(7-15)4-6-9/h3-6H,1-2H3
InChIKeyBFLWNBJMMWABER-UHFFFAOYSA-N
MW292.13 g/mol
LogP3.00
Rot. Bonds1

About 4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile

4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile (PubChem CID 66643774) has the molecular formula C13H10BrNO2 and a molecular weight of 292.13 g/mol. Its IUPAC name is 4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile
PubChem CID66643774
Molecular FormulaC13H10BrNO2
Molecular Weight292.13 g/mol
Exact Mass290.99
IUPAC Name4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile
SMILESCC1(C)OC(c2ccc(C#N)cc2)=C(Br)C1=O
InChIInChI=1S/C13H10BrNO2/c1-13(2)12(16)10(14)11(17-13)9-5-3-8(7-15)4-6-9/h3-6H,1-2H3
InChIKeyBFLWNBJMMWABER-UHFFFAOYSA-N
XLogP3.00
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile?
The IUPAC name of 4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile (CID 66643774) is 4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile.
What is the SMILES notation for 4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile?
The canonical SMILES for 4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile is CC1(C)OC(c2ccc(C#N)cc2)=C(Br)C1=O.
What is the InChIKey of 4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile?
The InChIKey is BFLWNBJMMWABER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2/c1-13(2)12(16)10(14)11(17-13)9-5-3-8(7-15)4-6-9/h3-6H,1-2H3.
What are the key properties of 4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile?
4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile has a molecular weight of 292.13 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5,5-dimethyl-4-oxofuran-2-yl)benzonitrile is sourced from PubChem (CID 66643774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).