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'}

Analyze 1,3-dichloro-2-prop-1-ynylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dichloro-2-ethynylbenzene
CID 22271730
2,6-dichloro-N-sulfidobenzonitrilium
CID 135050901
2-but-2-ynoxy-1,3-dichlorobenzene
CID 130635174
1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene
CID 83924958
2,3-dichloro-N-pent-3-ynylaniline
CID 104744100
1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene
CID 130512118
1-but-2-ynyl-2-chlorobenzene
CID 69199854
prop-1-ynylbenzene
CID 142310164
1,3,5-tris(2,6-dichlorophenyl)benzene
CID 134437988
1,5-bis(2-chlorophenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol
CID 176908087
4-(2-chloro-6-methoxyphenyl)but-3-yn-1-ol
CID 130609909
2-chloro-6-methylphenol;yttrium
CID 178141464

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).