2-chloro-1,3-diethylcyclohepta-1,3,5-triene

C11H15Cl — CID 121219883

IUPAC2-chloro-1,3-diethylcyclohepta-1,3,5-triene
SMILESCCC1=CC=CCC(CC)=C1Cl
InChIInChI=1S/C11H15Cl/c1-3-9-7-5-6-8-10(4-2)11(9)12/h5-7H,3-4,8H2,1-2H3
InChIKeyNYCOISHWXKQAON-UHFFFAOYSA-N
MW182.69 g/mol
LogP4.19
Rot. Bonds2

About 2-chloro-1,3-diethylcyclohepta-1,3,5-triene

2-chloro-1,3-diethylcyclohepta-1,3,5-triene (PubChem CID 121219883) has the molecular formula C11H15Cl and a molecular weight of 182.69 g/mol. Its IUPAC name is 2-chloro-1,3-diethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-chloro-1,3-diethylcyclohepta-1,3,5-triene
PubChem CID121219883
Molecular FormulaC11H15Cl
Molecular Weight182.69 g/mol
Exact Mass182.09
IUPAC Name2-chloro-1,3-diethylcyclohepta-1,3,5-triene
SMILESCCC1=CC=CCC(CC)=C1Cl
InChIInChI=1S/C11H15Cl/c1-3-9-7-5-6-8-10(4-2)11(9)12/h5-7H,3-4,8H2,1-2H3
InChIKeyNYCOISHWXKQAON-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.69
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-diethylcyclohepta-1,3,5-triene?
The IUPAC name of 2-chloro-1,3-diethylcyclohepta-1,3,5-triene (CID 121219883) is 2-chloro-1,3-diethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-chloro-1,3-diethylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-chloro-1,3-diethylcyclohepta-1,3,5-triene is CCC1=CC=CCC(CC)=C1Cl.
What is the InChIKey of 2-chloro-1,3-diethylcyclohepta-1,3,5-triene?
The InChIKey is NYCOISHWXKQAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl/c1-3-9-7-5-6-8-10(4-2)11(9)12/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 2-chloro-1,3-diethylcyclohepta-1,3,5-triene?
2-chloro-1,3-diethylcyclohepta-1,3,5-triene has a molecular weight of 182.69 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-diethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 121219883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).