3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene

C12H17Cl — CID 53403936

IUPAC3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(CCCl)c1C
InChIInChI=1S/C12H17Cl/c1-8-7-9(2)11(4)12(5-6-13)10(8)3/h7H,5-6H2,1-4H3
InChIKeyLDSZVLDRUGEROB-UHFFFAOYSA-N
MW196.72 g/mol
LogP3.70
Rot. Bonds2

About 3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene

3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene (PubChem CID 53403936) has the molecular formula C12H17Cl and a molecular weight of 196.72 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene
PubChem CID53403936
Molecular FormulaC12H17Cl
Molecular Weight196.72 g/mol
Exact Mass196.10
IUPAC Name3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(CCCl)c1C
InChIInChI=1S/C12H17Cl/c1-8-7-9(2)11(4)12(5-6-13)10(8)3/h7H,5-6H2,1-4H3
InChIKeyLDSZVLDRUGEROB-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.72
LogP ≤ 53.70
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-(2-chloroethyl)-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene (CID 53403936) is 3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene is Cc1cc(C)c(C)c(CCCl)c1C.
What is the InChIKey of 3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene?
The InChIKey is LDSZVLDRUGEROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl/c1-8-7-9(2)11(4)12(5-6-13)10(8)3/h7H,5-6H2,1-4H3.
What are the key properties of 3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene?
3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene has a molecular weight of 196.72 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 53403936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).