1-chloro-3-ethynyl-5-methylbenzene

C9H7Cl — CID 89218493

IUPAC1-chloro-3-ethynyl-5-methylbenzene
SMILESC#Cc1cc(C)cc(Cl)c1
InChIInChI=1S/C9H7Cl/c1-3-8-4-7(2)5-9(10)6-8/h1,4-6H,2H3
InChIKeyINDQZEIYCZKAMG-UHFFFAOYSA-N
MW150.61 g/mol
LogP2.63
Rot. Bonds

About 1-chloro-3-ethynyl-5-methylbenzene

1-chloro-3-ethynyl-5-methylbenzene (PubChem CID 89218493) has the molecular formula C9H7Cl and a molecular weight of 150.61 g/mol. Its IUPAC name is 1-chloro-3-ethynyl-5-methylbenzene.

Molecular Properties

Compound Name1-chloro-3-ethynyl-5-methylbenzene
PubChem CID89218493
Molecular FormulaC9H7Cl
Molecular Weight150.61 g/mol
Exact Mass150.02
IUPAC Name1-chloro-3-ethynyl-5-methylbenzene
SMILESC#Cc1cc(C)cc(Cl)c1
InChIInChI=1S/C9H7Cl/c1-3-8-4-7(2)5-9(10)6-8/h1,4-6H,2H3
InChIKeyINDQZEIYCZKAMG-UHFFFAOYSA-N
XLogP2.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.61
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-ethynyl-5-methylbenzene?
The IUPAC name of 1-chloro-3-ethynyl-5-methylbenzene (CID 89218493) is 1-chloro-3-ethynyl-5-methylbenzene.
What is the SMILES notation for 1-chloro-3-ethynyl-5-methylbenzene?
The canonical SMILES for 1-chloro-3-ethynyl-5-methylbenzene is C#Cc1cc(C)cc(Cl)c1.
What is the InChIKey of 1-chloro-3-ethynyl-5-methylbenzene?
The InChIKey is INDQZEIYCZKAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl/c1-3-8-4-7(2)5-9(10)6-8/h1,4-6H,2H3.
What are the key properties of 1-chloro-3-ethynyl-5-methylbenzene?
1-chloro-3-ethynyl-5-methylbenzene has a molecular weight of 150.61 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethynyl-5-methylbenzene is sourced from PubChem (CID 89218493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).