2-(chloromethyl)-4-ethenyl-1-ethylbenzene

C11H13Cl — CID 19883815

IUPAC2-(chloromethyl)-4-ethenyl-1-ethylbenzene
SMILESC=Cc1ccc(CC)c(CCl)c1
InChIInChI=1S/C11H13Cl/c1-3-9-5-6-10(4-2)11(7-9)8-12/h3,5-7H,1,4,8H2,2H3
InChIKeyGURNJXHNVUNXNJ-UHFFFAOYSA-N
MW180.68 g/mol
LogP3.63
Rot. Bonds3

About 2-(chloromethyl)-4-ethenyl-1-ethylbenzene

2-(chloromethyl)-4-ethenyl-1-ethylbenzene (PubChem CID 19883815) has the molecular formula C11H13Cl and a molecular weight of 180.68 g/mol. Its IUPAC name is 2-(chloromethyl)-4-ethenyl-1-ethylbenzene.

Molecular Properties

Compound Name2-(chloromethyl)-4-ethenyl-1-ethylbenzene
PubChem CID19883815
Molecular FormulaC11H13Cl
Molecular Weight180.68 g/mol
Exact Mass180.07
IUPAC Name2-(chloromethyl)-4-ethenyl-1-ethylbenzene
SMILESC=Cc1ccc(CC)c(CCl)c1
InChIInChI=1S/C11H13Cl/c1-3-9-5-6-10(4-2)11(7-9)8-12/h3,5-7H,1,4,8H2,2H3
InChIKeyGURNJXHNVUNXNJ-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.68
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-Trimethylbenzene
CID 7247
1,2,3-Trimethylbenzene
CID 10686
1,2,3,4-Tetramethylbenzene
CID 10263
1,2,3,5-Tetramethylbenzene
CID 10695
1,2-Dimethyl-4-ethylbenzene
CID 13629
Durene
CID 7269
1-Chloro-2-phenylethane
CID 231496
9-(Chloromethyl)anthracene
CID 32385
alpha-Chloro-o-xylene
CID 11093
1,2-Bis(chloromethyl)benzene
CID 11919
alpha,alpha'-Dichloro-p-xylene
CID 12171
Triethylbenzene
CID 39149

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-ethenyl-1-ethylbenzene?
The IUPAC name of 2-(chloromethyl)-4-ethenyl-1-ethylbenzene (CID 19883815) is 2-(chloromethyl)-4-ethenyl-1-ethylbenzene.
What is the SMILES notation for 2-(chloromethyl)-4-ethenyl-1-ethylbenzene?
The canonical SMILES for 2-(chloromethyl)-4-ethenyl-1-ethylbenzene is C=Cc1ccc(CC)c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)-4-ethenyl-1-ethylbenzene?
The InChIKey is GURNJXHNVUNXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl/c1-3-9-5-6-10(4-2)11(7-9)8-12/h3,5-7H,1,4,8H2,2H3.
What are the key properties of 2-(chloromethyl)-4-ethenyl-1-ethylbenzene?
2-(chloromethyl)-4-ethenyl-1-ethylbenzene has a molecular weight of 180.68 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-ethenyl-1-ethylbenzene is sourced from PubChem (CID 19883815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).