1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene

C15H10Cl2 — CID 68707622

IUPAC1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene
SMILESClc1cccc(C#CCc2ccccc2)c1Cl
InChIInChI=1S/C15H10Cl2/c16-14-11-5-10-13(15(14)17)9-4-8-12-6-2-1-3-7-12/h1-3,5-7,10-11H,8H2
InChIKeyRFRNBYGWMGDHDW-UHFFFAOYSA-N
MW261.15 g/mol
LogP4.59
Rot. Bonds1

About 1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene

1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene (PubChem CID 68707622) has the molecular formula C15H10Cl2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene.

Molecular Properties

Compound Name1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene
PubChem CID68707622
Molecular FormulaC15H10Cl2
Molecular Weight261.15 g/mol
Exact Mass260.02
IUPAC Name1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene
SMILESClc1cccc(C#CCc2ccccc2)c1Cl
InChIInChI=1S/C15H10Cl2/c16-14-11-5-10-13(15(14)17)9-4-8-12-6-2-1-3-7-12/h1-3,5-7,10-11H,8H2
InChIKeyRFRNBYGWMGDHDW-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 54.59
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-(3-phenylprop-1-ynyl)benzene?
The IUPAC name of 1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene (CID 68707622) is 1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene.
What is the SMILES notation for 1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene?
The canonical SMILES for 1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene is Clc1cccc(C#CCc2ccccc2)c1Cl.
What is the InChIKey of 1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene?
The InChIKey is RFRNBYGWMGDHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2/c16-14-11-5-10-13(15(14)17)9-4-8-12-6-2-1-3-7-12/h1-3,5-7,10-11H,8H2.
What are the key properties of 1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene?
1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene has a molecular weight of 261.15 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene is sourced from PubChem (CID 68707622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).