4-(4-bromo-2-methylphenyl)but-3-enenitrile

C11H10BrN — CID 170800723

IUPAC4-(4-bromo-2-methylphenyl)but-3-enenitrile
SMILESCc1cc(Br)ccc1C=CCC#N
InChIInChI=1S/C11H10BrN/c1-9-8-11(12)6-5-10(9)4-2-3-7-13/h2,4-6,8H,3H2,1H3
InChIKeyDJEPMMMIVNYGLG-UHFFFAOYSA-N
MW236.11 g/mol
LogP3.68
Rot. Bonds2

About 4-(4-bromo-2-methylphenyl)but-3-enenitrile

4-(4-bromo-2-methylphenyl)but-3-enenitrile (PubChem CID 170800723) has the molecular formula C11H10BrN and a molecular weight of 236.11 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenyl)but-3-enenitrile
PubChem CID170800723
Molecular FormulaC11H10BrN
Molecular Weight236.11 g/mol
Exact Mass235.00
IUPAC Name4-(4-bromo-2-methylphenyl)but-3-enenitrile
SMILESCc1cc(Br)ccc1C=CCC#N
InChIInChI=1S/C11H10BrN/c1-9-8-11(12)6-5-10(9)4-2-3-7-13/h2,4-6,8H,3H2,1H3
InChIKeyDJEPMMMIVNYGLG-UHFFFAOYSA-N
XLogP3.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenyl)but-3-enenitrile?
The IUPAC name of 4-(4-bromo-2-methylphenyl)but-3-enenitrile (CID 170800723) is 4-(4-bromo-2-methylphenyl)but-3-enenitrile.
What is the SMILES notation for 4-(4-bromo-2-methylphenyl)but-3-enenitrile?
The canonical SMILES for 4-(4-bromo-2-methylphenyl)but-3-enenitrile is Cc1cc(Br)ccc1C=CCC#N.
What is the InChIKey of 4-(4-bromo-2-methylphenyl)but-3-enenitrile?
The InChIKey is DJEPMMMIVNYGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN/c1-9-8-11(12)6-5-10(9)4-2-3-7-13/h2,4-6,8H,3H2,1H3.
What are the key properties of 4-(4-bromo-2-methylphenyl)but-3-enenitrile?
4-(4-bromo-2-methylphenyl)but-3-enenitrile has a molecular weight of 236.11 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenyl)but-3-enenitrile is sourced from PubChem (CID 170800723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).