2-chloro-6-ethynylnaphthalene

C12H7Cl — CID 135396190

IUPAC2-chloro-6-ethynylnaphthalene
SMILESC#Cc1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C12H7Cl/c1-2-9-3-4-11-8-12(13)6-5-10(11)7-9/h1,3-8H
InChIKeyXXHCDQUXBIMZML-UHFFFAOYSA-N
MW186.64 g/mol
LogP3.47
Rot. Bonds

About 2-chloro-6-ethynylnaphthalene

2-chloro-6-ethynylnaphthalene (PubChem CID 135396190) has the molecular formula C12H7Cl and a molecular weight of 186.64 g/mol. Its IUPAC name is 2-chloro-6-ethynylnaphthalene.

Molecular Properties

Compound Name2-chloro-6-ethynylnaphthalene
PubChem CID135396190
Molecular FormulaC12H7Cl
Molecular Weight186.64 g/mol
Exact Mass186.02
IUPAC Name2-chloro-6-ethynylnaphthalene
SMILESC#Cc1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C12H7Cl/c1-2-9-3-4-11-8-12(13)6-5-10(11)7-9/h1,3-8H
InChIKeyXXHCDQUXBIMZML-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 53.47
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 2-chloro-6-ethynylnaphthalene?
The IUPAC name of 2-chloro-6-ethynylnaphthalene (CID 135396190) is 2-chloro-6-ethynylnaphthalene.
What is the SMILES notation for 2-chloro-6-ethynylnaphthalene?
The canonical SMILES for 2-chloro-6-ethynylnaphthalene is C#Cc1ccc2cc(Cl)ccc2c1.
What is the InChIKey of 2-chloro-6-ethynylnaphthalene?
The InChIKey is XXHCDQUXBIMZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl/c1-2-9-3-4-11-8-12(13)6-5-10(11)7-9/h1,3-8H.
What are the key properties of 2-chloro-6-ethynylnaphthalene?
2-chloro-6-ethynylnaphthalene has a molecular weight of 186.64 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethynylnaphthalene is sourced from PubChem (CID 135396190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).