3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile

C12H12ClN — CID 76922430

IUPAC3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile
SMILESCC(C#N)=C(Cl)c1ccc(C)c(C)c1
InChIInChI=1S/C12H12ClN/c1-8-4-5-11(6-9(8)2)12(13)10(3)7-14/h4-6H,1-3H3
InChIKeyVQAKSFQCDVFOJE-UHFFFAOYSA-N
MW205.69 g/mol
LogP3.80
Rot. Bonds1

About 3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile

3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile (PubChem CID 76922430) has the molecular formula C12H12ClN and a molecular weight of 205.69 g/mol. Its IUPAC name is 3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile
PubChem CID76922430
Molecular FormulaC12H12ClN
Molecular Weight205.69 g/mol
Exact Mass205.07
IUPAC Name3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile
SMILESCC(C#N)=C(Cl)c1ccc(C)c(C)c1
InChIInChI=1S/C12H12ClN/c1-8-4-5-11(6-9(8)2)12(13)10(3)7-14/h4-6H,1-3H3
InChIKeyVQAKSFQCDVFOJE-UHFFFAOYSA-N
XLogP3.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 53.80
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-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile?
The IUPAC name of 3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile (CID 76922430) is 3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile is CC(C#N)=C(Cl)c1ccc(C)c(C)c1.
What is the InChIKey of 3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile?
The InChIKey is VQAKSFQCDVFOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN/c1-8-4-5-11(6-9(8)2)12(13)10(3)7-14/h4-6H,1-3H3.
What are the key properties of 3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile?
3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile has a molecular weight of 205.69 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 76922430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).