1,4-dichloro-2-(2-methylpent-3-ynyl)benzene

C12H12Cl2 — CID 83931386

IUPAC1,4-dichloro-2-(2-methylpent-3-ynyl)benzene
SMILESCC#CC(C)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2/c1-3-4-9(2)7-10-8-11(13)5-6-12(10)14/h5-6,8-9H,7H2,1-2H3
InChIKeyMXSNTTZJVPFNCQ-UHFFFAOYSA-N
MW227.13 g/mol
LogP4.20
Rot. Bonds2

About 1,4-dichloro-2-(2-methylpent-3-ynyl)benzene

1,4-dichloro-2-(2-methylpent-3-ynyl)benzene (PubChem CID 83931386) has the molecular formula C12H12Cl2 and a molecular weight of 227.13 g/mol. Its IUPAC name is 1,4-dichloro-2-(2-methylpent-3-ynyl)benzene.

Molecular Properties

Compound Name1,4-dichloro-2-(2-methylpent-3-ynyl)benzene
PubChem CID83931386
Molecular FormulaC12H12Cl2
Molecular Weight227.13 g/mol
Exact Mass226.03
IUPAC Name1,4-dichloro-2-(2-methylpent-3-ynyl)benzene
SMILESCC#CC(C)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2/c1-3-4-9(2)7-10-8-11(13)5-6-12(10)14/h5-6,8-9H,7H2,1-2H3
InChIKeyMXSNTTZJVPFNCQ-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-dichloro-2-(3-chloro-2-methylpropyl)benzene
CID 64664629
4-(2,5-dichlorophenyl)-3-methylbutan-2-amine
CID 65316880
[3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate
CID 112718520
2-[(2,5-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 65318187
1-(2,5-dichlorophenyl)-4-methylhexan-2-amine
CID 115863195
4-(2,5-dichlorophenyl)-3-methylbutan-2-one
CID 65316691
3-(2,5-dichlorophenyl)-N,2-dimethylpropan-1-amine
CID 64664114
2-(2,5-dichlorophenyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 65321175
1,4-dichloro-2-(2-methylhexyl)benzene
CID 174519359
1,4-dichloro-2-(3-chloro-2-methyl-3-phenylpropyl)benzene
CID 104846458
3-(5-chloro-2-methylphenyl)-2-methylpropanenitrile
CID 83637230
5-(2,5-dichlorophenyl)-N-ethyl-4-methylpentan-2-amine
CID 65316021

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2-(2-methylpent-3-ynyl)benzene?
The IUPAC name of 1,4-dichloro-2-(2-methylpent-3-ynyl)benzene (CID 83931386) is 1,4-dichloro-2-(2-methylpent-3-ynyl)benzene.
What is the SMILES notation for 1,4-dichloro-2-(2-methylpent-3-ynyl)benzene?
The canonical SMILES for 1,4-dichloro-2-(2-methylpent-3-ynyl)benzene is CC#CC(C)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 1,4-dichloro-2-(2-methylpent-3-ynyl)benzene?
The InChIKey is MXSNTTZJVPFNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2/c1-3-4-9(2)7-10-8-11(13)5-6-12(10)14/h5-6,8-9H,7H2,1-2H3.
What are the key properties of 1,4-dichloro-2-(2-methylpent-3-ynyl)benzene?
1,4-dichloro-2-(2-methylpent-3-ynyl)benzene has a molecular weight of 227.13 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-(2-methylpent-3-ynyl)benzene is sourced from PubChem (CID 83931386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).