1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene

C12H13Cl — CID 83937359

IUPAC1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene
SMILESC#CCC(C)c1ccc(Cl)c(C)c1
InChIInChI=1S/C12H13Cl/c1-4-5-9(2)11-6-7-12(13)10(3)8-11/h1,6-9H,5H2,2-3H3
InChIKeyFOOOPFYJJJHJAJ-UHFFFAOYSA-N
MW192.69 g/mol
LogP3.78
Rot. Bonds2

About 1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene

1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene (PubChem CID 83937359) has the molecular formula C12H13Cl and a molecular weight of 192.69 g/mol. Its IUPAC name is 1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene
PubChem CID83937359
Molecular FormulaC12H13Cl
Molecular Weight192.69 g/mol
Exact Mass192.07
IUPAC Name1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene
SMILESC#CCC(C)c1ccc(Cl)c(C)c1
InChIInChI=1S/C12H13Cl/c1-4-5-9(2)11-6-7-12(13)10(3)8-11/h1,6-9H,5H2,2-3H3
InChIKeyFOOOPFYJJJHJAJ-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 53.78
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

2,4'-Dichlorobiphenyl
CID 36982
1,1-Bis(4-chlorophenyl)ethane
CID 19076
Benzene, 1-butyl-4-chloro-
CID 524314
4-Chlorocumene
CID 17493
Benzene, 1-chloro-4-(1,1-dimethylethyl)-
CID 77594
4-Chloropentylbenzene
CID 2757748
p-Cymene, 3-chloro-
CID 20421
1-Chloro-2-ethylbenzene
CID 6995
Mesityl Chloride
CID 15462
1-Chloro-2,6-dimethylbenzene
CID 32885
1-Chloro-4-ethylbenzene
CID 69330
Benzene, 1-chloro-4-ethynyl-
CID 70118

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene?
The IUPAC name of 1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene (CID 83937359) is 1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene.
What is the SMILES notation for 1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene?
The canonical SMILES for 1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene is C#CCC(C)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene?
The InChIKey is FOOOPFYJJJHJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl/c1-4-5-9(2)11-6-7-12(13)10(3)8-11/h1,6-9H,5H2,2-3H3.
What are the key properties of 1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene?
1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene has a molecular weight of 192.69 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene is sourced from PubChem (CID 83937359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).