1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene

C10H11Cl — CID 145346186

IUPAC1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene
SMILESC=CC1=CC=C(CCl)CC=C1
InChIInChI=1S/C10H11Cl/c1-2-9-4-3-5-10(8-11)7-6-9/h2-4,6-7H,1,5,8H2
InChIKeyHJMHLNYEIZLSNA-UHFFFAOYSA-N
MW166.65 g/mol
LogP3.22
Rot. Bonds2

About 1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene

1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene (PubChem CID 145346186) has the molecular formula C10H11Cl and a molecular weight of 166.65 g/mol. Its IUPAC name is 1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene
PubChem CID145346186
Molecular FormulaC10H11Cl
Molecular Weight166.65 g/mol
Exact Mass166.05
IUPAC Name1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene
SMILESC=CC1=CC=C(CCl)CC=C1
InChIInChI=1S/C10H11Cl/c1-2-9-4-3-5-10(8-11)7-6-9/h2-4,6-7H,1,5,8H2
InChIKeyHJMHLNYEIZLSNA-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
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

[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol
CID 145346185
1-(chloromethyl)cyclohepta-1,3,5-triene
CID 12899029
(E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine
CID 170054963
6-bromo-2-ethenylcyclohexa-1,3-diene
CID 143292722
1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine
CID 145346182
N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline
CID 142111784
4-ethenyl-7-methylbicyclo[5.1.0]octa-1,3,5-triene
CID 123835072
3-ethenyl-1-ethylcyclopenta-1,3-diene
CID 18798361
(4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol
CID 142981239
1-(2-chloroethyl)cyclopenta-1,3-diene
CID 67710755
CID 173256635
CID 173256635
(4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine
CID 138716208

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene?
The IUPAC name of 1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene (CID 145346186) is 1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene is C=CC1=CC=C(CCl)CC=C1.
What is the InChIKey of 1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene?
The InChIKey is HJMHLNYEIZLSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl/c1-2-9-4-3-5-10(8-11)7-6-9/h2-4,6-7H,1,5,8H2.
What are the key properties of 1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene?
1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene has a molecular weight of 166.65 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene is sourced from PubChem (CID 145346186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).