3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile

C11H10BrN — CID 169336389

IUPAC3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(C=CC#N)cc(C)c1Br
InChIInChI=1S/C11H10BrN/c1-8-6-10(4-3-5-13)7-9(2)11(8)12/h3-4,6-7H,1-2H3
InChIKeyCSKOHBLZOHPZKS-UHFFFAOYSA-N
MW236.11 g/mol
LogP3.60
Rot. Bonds1

About 3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile

3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile (PubChem CID 169336389) has the molecular formula C11H10BrN and a molecular weight of 236.11 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile
PubChem CID169336389
Molecular FormulaC11H10BrN
Molecular Weight236.11 g/mol
Exact Mass235.00
IUPAC Name3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(C=CC#N)cc(C)c1Br
InChIInChI=1S/C11H10BrN/c1-8-6-10(4-3-5-13)7-9(2)11(8)12/h3-4,6-7H,1-2H3
InChIKeyCSKOHBLZOHPZKS-UHFFFAOYSA-N
XLogP3.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile (CID 169336389) is 3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile is Cc1cc(C=CC#N)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile?
The InChIKey is CSKOHBLZOHPZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN/c1-8-6-10(4-3-5-13)7-9(2)11(8)12/h3-4,6-7H,1-2H3.
What are the key properties of 3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile?
3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile has a molecular weight of 236.11 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 169336389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).