3-(3-bromo-4-propan-2-ylphenyl)propanenitrile

C12H14BrN — CID 84804223

IUPAC3-(3-bromo-4-propan-2-ylphenyl)propanenitrile
SMILESCC(C)c1ccc(CCC#N)cc1Br
InChIInChI=1S/C12H14BrN/c1-9(2)11-6-5-10(4-3-7-14)8-12(11)13/h5-6,8-9H,3-4H2,1-2H3
InChIKeyZUMFSHJNKIWUSB-UHFFFAOYSA-N
MW252.15 g/mol
LogP4.03
Rot. Bonds3

About 3-(3-bromo-4-propan-2-ylphenyl)propanenitrile

3-(3-bromo-4-propan-2-ylphenyl)propanenitrile (PubChem CID 84804223) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 3-(3-bromo-4-propan-2-ylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-propan-2-ylphenyl)propanenitrile
PubChem CID84804223
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name3-(3-bromo-4-propan-2-ylphenyl)propanenitrile
SMILESCC(C)c1ccc(CCC#N)cc1Br
InChIInChI=1S/C12H14BrN/c1-9(2)11-6-5-10(4-3-7-14)8-12(11)13/h5-6,8-9H,3-4H2,1-2H3
InChIKeyZUMFSHJNKIWUSB-UHFFFAOYSA-N
XLogP4.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-propan-2-ylphenyl)propanenitrile?
The IUPAC name of 3-(3-bromo-4-propan-2-ylphenyl)propanenitrile (CID 84804223) is 3-(3-bromo-4-propan-2-ylphenyl)propanenitrile.
What is the SMILES notation for 3-(3-bromo-4-propan-2-ylphenyl)propanenitrile?
The canonical SMILES for 3-(3-bromo-4-propan-2-ylphenyl)propanenitrile is CC(C)c1ccc(CCC#N)cc1Br.
What is the InChIKey of 3-(3-bromo-4-propan-2-ylphenyl)propanenitrile?
The InChIKey is ZUMFSHJNKIWUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-9(2)11-6-5-10(4-3-7-14)8-12(11)13/h5-6,8-9H,3-4H2,1-2H3.
What are the key properties of 3-(3-bromo-4-propan-2-ylphenyl)propanenitrile?
3-(3-bromo-4-propan-2-ylphenyl)propanenitrile has a molecular weight of 252.15 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-propan-2-ylphenyl)propanenitrile is sourced from PubChem (CID 84804223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).