1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene

C13H14Cl2 — CID 83924958

IUPAC1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene
SMILESCC#CC(C)C(C)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H14Cl2/c1-4-6-9(2)10(3)13-11(14)7-5-8-12(13)15/h5,7-10H,1-3H3
InChIKeyMBRHOQRNRKLIIQ-UHFFFAOYSA-N
MW241.16 g/mol
LogP4.76
Rot. Bonds2

About 1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene

1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene (PubChem CID 83924958) has the molecular formula C13H14Cl2 and a molecular weight of 241.16 g/mol. Its IUPAC name is 1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene
PubChem CID83924958
Molecular FormulaC13H14Cl2
Molecular Weight241.16 g/mol
Exact Mass240.05
IUPAC Name1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene
SMILESCC#CC(C)C(C)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H14Cl2/c1-4-6-9(2)10(3)13-11(14)7-5-8-12(13)15/h5,7-10H,1-3H3
InChIKeyMBRHOQRNRKLIIQ-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 54.76
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-(3-methylhex-4-yn-2-yl)benzene 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

1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene
CID 83925169
1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene
CID 83924957
1-chloro-3-(3-methylhex-4-yn-2-yl)benzene
CID 83924597
1,3-dichloro-2-propan-2-ylbenzene
CID 14028117
5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene
CID 83940127
2-(3-methylhex-4-yn-2-yl)pyridine
CID 83930008
1-chloro-3-methyl-2-propan-2-ylbenzene
CID 20768951
(1R,2R)-1-(2,6-dichlorophenyl)-2-hydroxypropan-1-olate
CID 144705772
[(1S)-1-(2,6-dichlorophenyl)ethyl]hydrazine
CID 124596349
1,3-dichloro-2-prop-1-ynylbenzene
CID 59659323
3-(2-chloro-6-fluorophenyl)butan-2-amine
CID 126977015
3-chloro-2-(1-fluoroethyl)benzonitrile
CID 117279674

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene?
The IUPAC name of 1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene (CID 83924958) is 1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene.
What is the SMILES notation for 1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene?
The canonical SMILES for 1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene is CC#CC(C)C(C)c1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene?
The InChIKey is MBRHOQRNRKLIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2/c1-4-6-9(2)10(3)13-11(14)7-5-8-12(13)15/h5,7-10H,1-3H3.
What are the key properties of 1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene?
1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene has a molecular weight of 241.16 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(3-methylhex-4-yn-2-yl)benzene is sourced from PubChem (CID 83924958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).