1,2-dichloro-3-hept-3-ynylbenzene

C13H14Cl2 — CID 83924717

IUPAC1,2-dichloro-3-hept-3-ynylbenzene
SMILESCCCC#CCCc1cccc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2/c1-2-3-4-5-6-8-11-9-7-10-12(14)13(11)15/h7,9-10H,2-3,6,8H2,1H3
InChIKeyRLZQVADLFAWVJV-UHFFFAOYSA-N
MW241.16 g/mol
LogP4.73
Rot. Bonds3

About 1,2-dichloro-3-hept-3-ynylbenzene

1,2-dichloro-3-hept-3-ynylbenzene (PubChem CID 83924717) has the molecular formula C13H14Cl2 and a molecular weight of 241.16 g/mol. Its IUPAC name is 1,2-dichloro-3-hept-3-ynylbenzene.

Molecular Properties

Compound Name1,2-dichloro-3-hept-3-ynylbenzene
PubChem CID83924717
Molecular FormulaC13H14Cl2
Molecular Weight241.16 g/mol
Exact Mass240.05
IUPAC Name1,2-dichloro-3-hept-3-ynylbenzene
SMILESCCCC#CCCc1cccc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2/c1-2-3-4-5-6-8-11-9-7-10-12(14)13(11)15/h7,9-10H,2-3,6,8H2,1H3
InChIKeyRLZQVADLFAWVJV-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 54.73
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 1,2-dichloro-3-hept-3-ynylbenzene?
The IUPAC name of 1,2-dichloro-3-hept-3-ynylbenzene (CID 83924717) is 1,2-dichloro-3-hept-3-ynylbenzene.
What is the SMILES notation for 1,2-dichloro-3-hept-3-ynylbenzene?
The canonical SMILES for 1,2-dichloro-3-hept-3-ynylbenzene is CCCC#CCCc1cccc(Cl)c1Cl.
What is the InChIKey of 1,2-dichloro-3-hept-3-ynylbenzene?
The InChIKey is RLZQVADLFAWVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2/c1-2-3-4-5-6-8-11-9-7-10-12(14)13(11)15/h7,9-10H,2-3,6,8H2,1H3.
What are the key properties of 1,2-dichloro-3-hept-3-ynylbenzene?
1,2-dichloro-3-hept-3-ynylbenzene has a molecular weight of 241.16 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-hept-3-ynylbenzene is sourced from PubChem (CID 83924717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).