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

C11H13Cl — CID 19883810

IUPAC1-(chloromethyl)-4-ethenyl-2-ethylbenzene
SMILESC=Cc1ccc(CCl)c(CC)c1
InChIInChI=1S/C11H13Cl/c1-3-9-5-6-11(8-12)10(4-2)7-9/h3,5-7H,1,4,8H2,2H3
InChIKeyWGPKBVSALADVKY-UHFFFAOYSA-N
MW180.68 g/mol
LogP3.63
Rot. Bonds3

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

1-(chloromethyl)-4-ethenyl-2-ethylbenzene (PubChem CID 19883810) has the molecular formula C11H13Cl and a molecular weight of 180.68 g/mol. Its IUPAC name is 1-(chloromethyl)-4-ethenyl-2-ethylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-ethenyl-2-ethylbenzene
PubChem CID19883810
Molecular FormulaC11H13Cl
Molecular Weight180.68 g/mol
Exact Mass180.07
IUPAC Name1-(chloromethyl)-4-ethenyl-2-ethylbenzene
SMILESC=Cc1ccc(CCl)c(CC)c1
InChIInChI=1S/C11H13Cl/c1-3-9-5-6-11(8-12)10(4-2)7-9/h3,5-7H,1,4,8H2,2H3
InChIKeyWGPKBVSALADVKY-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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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-ethenyl-2-ethylbenzene?
The IUPAC name of 1-(chloromethyl)-4-ethenyl-2-ethylbenzene (CID 19883810) is 1-(chloromethyl)-4-ethenyl-2-ethylbenzene.
What is the SMILES notation for 1-(chloromethyl)-4-ethenyl-2-ethylbenzene?
The canonical SMILES for 1-(chloromethyl)-4-ethenyl-2-ethylbenzene is C=Cc1ccc(CCl)c(CC)c1.
What is the InChIKey of 1-(chloromethyl)-4-ethenyl-2-ethylbenzene?
The InChIKey is WGPKBVSALADVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl/c1-3-9-5-6-11(8-12)10(4-2)7-9/h3,5-7H,1,4,8H2,2H3.
What are the key properties of 1-(chloromethyl)-4-ethenyl-2-ethylbenzene?
1-(chloromethyl)-4-ethenyl-2-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 1-(chloromethyl)-4-ethenyl-2-ethylbenzene is sourced from PubChem (CID 19883810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).