2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile

C16H14BrNO2 — CID 65152944

IUPAC2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
SMILESCc1oc(C)c(C(=O)C(C#N)c2ccccc2Br)c1C
InChIInChI=1S/C16H14BrNO2/c1-9-10(2)20-11(3)15(9)16(19)13(8-18)12-6-4-5-7-14(12)17/h4-7,13H,1-3H3
InChIKeyVIBICQICBHYBCB-UHFFFAOYSA-N
MW332.20 g/mol
LogP4.46
Rot. Bonds3

About 2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile

2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile (PubChem CID 65152944) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
PubChem CID65152944
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
SMILESCc1oc(C)c(C(=O)C(C#N)c2ccccc2Br)c1C
InChIInChI=1S/C16H14BrNO2/c1-9-10(2)20-11(3)15(9)16(19)13(8-18)12-6-4-5-7-14(12)17/h4-7,13H,1-3H3
InChIKeyVIBICQICBHYBCB-UHFFFAOYSA-N
XLogP4.46
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 82789109
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848
2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65153338
2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152993
2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile
CID 65099049
2-(2-bromophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 62828421
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333924
2-(2-bromophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62828763
2-(2-bromophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile
CID 55118130
2-(2-bromophenyl)-4,4-dimethyl-3-oxohexanenitrile
CID 55118131
2-(2-bromophenyl)-3-oxo-5-phenylpentanenitrile
CID 62830847

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
The IUPAC name of 2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile (CID 65152944) is 2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile.
What is the SMILES notation for 2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
The canonical SMILES for 2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile is Cc1oc(C)c(C(=O)C(C#N)c2ccccc2Br)c1C.
What is the InChIKey of 2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
The InChIKey is VIBICQICBHYBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-9-10(2)20-11(3)15(9)16(19)13(8-18)12-6-4-5-7-14(12)17/h4-7,13H,1-3H3.
What are the key properties of 2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile has a molecular weight of 332.20 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile is sourced from PubChem (CID 65152944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).