1-chloro-2-methyl-4-prop-2-enylbenzene

C10H11Cl — CID 2757698

IUPAC1-chloro-2-methyl-4-prop-2-enylbenzene
SMILESC=CCc1ccc(Cl)c(C)c1
InChIInChI=1S/C10H11Cl/c1-3-4-9-5-6-10(11)8(2)7-9/h3,5-7H,1,4H2,2H3
InChIKeyOKYCTIWNBQWQTJ-UHFFFAOYSA-N
MW166.65 g/mol
LogP3.38
Rot. Bonds2

About 1-chloro-2-methyl-4-prop-2-enylbenzene

1-chloro-2-methyl-4-prop-2-enylbenzene (PubChem CID 2757698) has the molecular formula C10H11Cl and a molecular weight of 166.65 g/mol. Its IUPAC name is 1-chloro-2-methyl-4-prop-2-enylbenzene.

Molecular Properties

Compound Name1-chloro-2-methyl-4-prop-2-enylbenzene
PubChem CID2757698
Molecular FormulaC10H11Cl
Molecular Weight166.65 g/mol
Exact Mass166.05
IUPAC Name1-chloro-2-methyl-4-prop-2-enylbenzene
SMILESC=CCc1ccc(Cl)c(C)c1
InChIInChI=1S/C10H11Cl/c1-3-4-9-5-6-10(11)8(2)7-9/h3,5-7H,1,4H2,2H3
InChIKeyOKYCTIWNBQWQTJ-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.65
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-4-prop-2-enylbenzene?
The IUPAC name of 1-chloro-2-methyl-4-prop-2-enylbenzene (CID 2757698) is 1-chloro-2-methyl-4-prop-2-enylbenzene.
What is the SMILES notation for 1-chloro-2-methyl-4-prop-2-enylbenzene?
The canonical SMILES for 1-chloro-2-methyl-4-prop-2-enylbenzene is C=CCc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-chloro-2-methyl-4-prop-2-enylbenzene?
The InChIKey is OKYCTIWNBQWQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl/c1-3-4-9-5-6-10(11)8(2)7-9/h3,5-7H,1,4H2,2H3.
What are the key properties of 1-chloro-2-methyl-4-prop-2-enylbenzene?
1-chloro-2-methyl-4-prop-2-enylbenzene has a molecular weight of 166.65 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-4-prop-2-enylbenzene is sourced from PubChem (CID 2757698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).