1,3-dichloro-2-prop-1-ynylbenzene

C9H6Cl2 — CID 59659323

IUPAC1,3-dichloro-2-prop-1-ynylbenzene
SMILESCC#Cc1c(Cl)cccc1Cl
InChIInChI=1S/C9H6Cl2/c1-2-4-7-8(10)5-3-6-9(7)11/h3,5-6H,1H3
InChIKeyLVPMNEYJTHVGAO-UHFFFAOYSA-N
MW185.05 g/mol
LogP3.36
Rot. Bonds

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

1,3-dichloro-2-prop-1-ynylbenzene (PubChem CID 59659323) has the molecular formula C9H6Cl2 and a molecular weight of 185.05 g/mol. Its IUPAC name is 1,3-dichloro-2-prop-1-ynylbenzene.

Molecular Properties

Compound Name1,3-dichloro-2-prop-1-ynylbenzene
PubChem CID59659323
Molecular FormulaC9H6Cl2
Molecular Weight185.05 g/mol
Exact Mass183.98
IUPAC Name1,3-dichloro-2-prop-1-ynylbenzene
SMILESCC#Cc1c(Cl)cccc1Cl
InChIInChI=1S/C9H6Cl2/c1-2-4-7-8(10)5-3-6-9(7)11/h3,5-6H,1H3
InChIKeyLVPMNEYJTHVGAO-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.05
LogP ≤ 53.36
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-prop-1-ynylbenzene?
The IUPAC name of 1,3-dichloro-2-prop-1-ynylbenzene (CID 59659323) is 1,3-dichloro-2-prop-1-ynylbenzene.
What is the SMILES notation for 1,3-dichloro-2-prop-1-ynylbenzene?
The canonical SMILES for 1,3-dichloro-2-prop-1-ynylbenzene is CC#Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-prop-1-ynylbenzene?
The InChIKey is LVPMNEYJTHVGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2/c1-2-4-7-8(10)5-3-6-9(7)11/h3,5-6H,1H3.
What are the key properties of 1,3-dichloro-2-prop-1-ynylbenzene?
1,3-dichloro-2-prop-1-ynylbenzene has a molecular weight of 185.05 g/mol, XLogP of 3.36, 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-prop-1-ynylbenzene is sourced from PubChem (CID 59659323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).