2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene

C11H13Cl — CID 139664052

IUPAC2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene
SMILESCc1cccc(C)c1CC=CCl
InChIInChI=1S/C11H13Cl/c1-9-5-3-6-10(2)11(9)7-4-8-12/h3-6,8H,7H2,1-2H3
InChIKeyHOITYQGFFVVALC-UHFFFAOYSA-N
MW180.68 g/mol
LogP3.60
Rot. Bonds2

About 2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene

2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene (PubChem CID 139664052) has the molecular formula C11H13Cl and a molecular weight of 180.68 g/mol. Its IUPAC name is 2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene
PubChem CID139664052
Molecular FormulaC11H13Cl
Molecular Weight180.68 g/mol
Exact Mass180.07
IUPAC Name2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene
SMILESCc1cccc(C)c1CC=CCl
InChIInChI=1S/C11H13Cl/c1-9-5-3-6-10(2)11(9)7-4-8-12/h3-6,8H,7H2,1-2H3
InChIKeyHOITYQGFFVVALC-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.68
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene?
The IUPAC name of 2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene (CID 139664052) is 2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene.
What is the SMILES notation for 2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene?
The canonical SMILES for 2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene is Cc1cccc(C)c1CC=CCl.
What is the InChIKey of 2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene?
The InChIKey is HOITYQGFFVVALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl/c1-9-5-3-6-10(2)11(9)7-4-8-12/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene?
2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene has a molecular weight of 180.68 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroprop-2-enyl)-1,3-dimethylbenzene is sourced from PubChem (CID 139664052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).