1,3-dichloro-2-ethynylbenzene

C8H4Cl2 — CID 22271730

IUPAC1,3-dichloro-2-ethynylbenzene
SMILESC#Cc1c(Cl)cccc1Cl
InChIInChI=1S/C8H4Cl2/c1-2-6-7(9)4-3-5-8(6)10/h1,3-5H
InChIKeyMBZVWRBXABOVIF-UHFFFAOYSA-N
MW171.03 g/mol
LogP2.97
Rot. Bonds

About 1,3-dichloro-2-ethynylbenzene

1,3-dichloro-2-ethynylbenzene (PubChem CID 22271730) has the molecular formula C8H4Cl2 and a molecular weight of 171.03 g/mol. Its IUPAC name is 1,3-dichloro-2-ethynylbenzene.

Molecular Properties

Compound Name1,3-dichloro-2-ethynylbenzene
PubChem CID22271730
Molecular FormulaC8H4Cl2
Molecular Weight171.03 g/mol
Exact Mass169.97
IUPAC Name1,3-dichloro-2-ethynylbenzene
SMILESC#Cc1c(Cl)cccc1Cl
InChIInChI=1S/C8H4Cl2/c1-2-6-7(9)4-3-5-8(6)10/h1,3-5H
InChIKeyMBZVWRBXABOVIF-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.03
LogP ≤ 52.97
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 1,3-dichloro-2-ethynylbenzene?
The IUPAC name of 1,3-dichloro-2-ethynylbenzene (CID 22271730) is 1,3-dichloro-2-ethynylbenzene.
What is the SMILES notation for 1,3-dichloro-2-ethynylbenzene?
The canonical SMILES for 1,3-dichloro-2-ethynylbenzene is C#Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-ethynylbenzene?
The InChIKey is MBZVWRBXABOVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2/c1-2-6-7(9)4-3-5-8(6)10/h1,3-5H.
What are the key properties of 1,3-dichloro-2-ethynylbenzene?
1,3-dichloro-2-ethynylbenzene has a molecular weight of 171.03 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-ethynylbenzene is sourced from PubChem (CID 22271730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).