4-chloro-1-ethynyl-2-methylbenzene

C9H7Cl — CID 53426515

IUPAC4-chloro-1-ethynyl-2-methylbenzene
SMILESC#Cc1ccc(Cl)cc1C
InChIInChI=1S/C9H7Cl/c1-3-8-4-5-9(10)6-7(8)2/h1,4-6H,2H3
InChIKeyBVHBBLNZXUAWLN-UHFFFAOYSA-N
MW150.61 g/mol
LogP2.63
Rot. Bonds

About 4-chloro-1-ethynyl-2-methylbenzene

4-chloro-1-ethynyl-2-methylbenzene (PubChem CID 53426515) has the molecular formula C9H7Cl and a molecular weight of 150.61 g/mol. Its IUPAC name is 4-chloro-1-ethynyl-2-methylbenzene.

Molecular Properties

Compound Name4-chloro-1-ethynyl-2-methylbenzene
PubChem CID53426515
Molecular FormulaC9H7Cl
Molecular Weight150.61 g/mol
Exact Mass150.02
IUPAC Name4-chloro-1-ethynyl-2-methylbenzene
SMILESC#Cc1ccc(Cl)cc1C
InChIInChI=1S/C9H7Cl/c1-3-8-4-5-9(10)6-7(8)2/h1,4-6H,2H3
InChIKeyBVHBBLNZXUAWLN-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 4-chloro-1-ethynyl-2-methylbenzene?
The IUPAC name of 4-chloro-1-ethynyl-2-methylbenzene (CID 53426515) is 4-chloro-1-ethynyl-2-methylbenzene.
What is the SMILES notation for 4-chloro-1-ethynyl-2-methylbenzene?
The canonical SMILES for 4-chloro-1-ethynyl-2-methylbenzene is C#Cc1ccc(Cl)cc1C.
What is the InChIKey of 4-chloro-1-ethynyl-2-methylbenzene?
The InChIKey is BVHBBLNZXUAWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl/c1-3-8-4-5-9(10)6-7(8)2/h1,4-6H,2H3.
What are the key properties of 4-chloro-1-ethynyl-2-methylbenzene?
4-chloro-1-ethynyl-2-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 4-chloro-1-ethynyl-2-methylbenzene is sourced from PubChem (CID 53426515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).