3-chloro-1-(3-ethylphenyl)cycloheptene

C15H19Cl — CID 107384098

IUPAC3-chloro-1-(3-ethylphenyl)cycloheptene
SMILESCCc1cccc(C2=CC(Cl)CCCC2)c1
InChIInChI=1S/C15H19Cl/c1-2-12-6-5-8-13(10-12)14-7-3-4-9-15(16)11-14/h5-6,8,10-11,15H,2-4,7,9H2,1H3
InChIKeyWMQXTWCWSPZJFW-UHFFFAOYSA-N
MW234.77 g/mol
LogP4.81
Rot. Bonds2

About 3-chloro-1-(3-ethylphenyl)cycloheptene

3-chloro-1-(3-ethylphenyl)cycloheptene (PubChem CID 107384098) has the molecular formula C15H19Cl and a molecular weight of 234.77 g/mol. Its IUPAC name is 3-chloro-1-(3-ethylphenyl)cycloheptene.

Molecular Properties

Compound Name3-chloro-1-(3-ethylphenyl)cycloheptene
PubChem CID107384098
Molecular FormulaC15H19Cl
Molecular Weight234.77 g/mol
Exact Mass234.12
IUPAC Name3-chloro-1-(3-ethylphenyl)cycloheptene
SMILESCCc1cccc(C2=CC(Cl)CCCC2)c1
InChIInChI=1S/C15H19Cl/c1-2-12-6-5-8-13(10-12)14-7-3-4-9-15(16)11-14/h5-6,8,10-11,15H,2-4,7,9H2,1H3
InChIKeyWMQXTWCWSPZJFW-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.77
LogP ≤ 54.81
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 3-chloro-1-(3-ethylphenyl)cycloheptene?
The IUPAC name of 3-chloro-1-(3-ethylphenyl)cycloheptene (CID 107384098) is 3-chloro-1-(3-ethylphenyl)cycloheptene.
What is the SMILES notation for 3-chloro-1-(3-ethylphenyl)cycloheptene?
The canonical SMILES for 3-chloro-1-(3-ethylphenyl)cycloheptene is CCc1cccc(C2=CC(Cl)CCCC2)c1.
What is the InChIKey of 3-chloro-1-(3-ethylphenyl)cycloheptene?
The InChIKey is WMQXTWCWSPZJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl/c1-2-12-6-5-8-13(10-12)14-7-3-4-9-15(16)11-14/h5-6,8,10-11,15H,2-4,7,9H2,1H3.
What are the key properties of 3-chloro-1-(3-ethylphenyl)cycloheptene?
3-chloro-1-(3-ethylphenyl)cycloheptene has a molecular weight of 234.77 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-ethylphenyl)cycloheptene is sourced from PubChem (CID 107384098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).