2-chloro-1-methyl-4-pent-1-ynylbenzene

C12H13Cl — CID 130055675

IUPAC2-chloro-1-methyl-4-pent-1-ynylbenzene
SMILESCCCC#Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H13Cl/c1-3-4-5-6-11-8-7-10(2)12(13)9-11/h7-9H,3-4H2,1-2H3
InChIKeyDGAUECQFSMIQJL-UHFFFAOYSA-N
MW192.69 g/mol
LogP3.80
Rot. Bonds1

About 2-chloro-1-methyl-4-pent-1-ynylbenzene

2-chloro-1-methyl-4-pent-1-ynylbenzene (PubChem CID 130055675) has the molecular formula C12H13Cl and a molecular weight of 192.69 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-pent-1-ynylbenzene.

Molecular Properties

Compound Name2-chloro-1-methyl-4-pent-1-ynylbenzene
PubChem CID130055675
Molecular FormulaC12H13Cl
Molecular Weight192.69 g/mol
Exact Mass192.07
IUPAC Name2-chloro-1-methyl-4-pent-1-ynylbenzene
SMILESCCCC#Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H13Cl/c1-3-4-5-6-11-8-7-10(2)12(13)9-11/h7-9H,3-4H2,1-2H3
InChIKeyDGAUECQFSMIQJL-UHFFFAOYSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 53.80
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-chloro-4-dodec-1-ynyl-1-methylbenzene
CID 146002939
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
1-chloro-4-(4-pent-1-ynylphenyl)benzene
CID 19386294
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
CID 170465590
4-(3-chloro-4-methylphenyl)-2-methylbut-3-yn-2-ol
CID 103920568
6-pent-1-ynylnaphthalen-2-ol
CID 123520256
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol
CID 130712503
N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823053
1-methyl-3-(3-pent-1-ynylphenyl)benzene
CID 123340302
3-(3,4-dichlorophenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146003063
2-methyl-5-pent-1-ynylpyridine
CID 145255201

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-pent-1-ynylbenzene?
The IUPAC name of 2-chloro-1-methyl-4-pent-1-ynylbenzene (CID 130055675) is 2-chloro-1-methyl-4-pent-1-ynylbenzene.
What is the SMILES notation for 2-chloro-1-methyl-4-pent-1-ynylbenzene?
The canonical SMILES for 2-chloro-1-methyl-4-pent-1-ynylbenzene is CCCC#Cc1ccc(C)c(Cl)c1.
What is the InChIKey of 2-chloro-1-methyl-4-pent-1-ynylbenzene?
The InChIKey is DGAUECQFSMIQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl/c1-3-4-5-6-11-8-7-10(2)12(13)9-11/h7-9H,3-4H2,1-2H3.
What are the key properties of 2-chloro-1-methyl-4-pent-1-ynylbenzene?
2-chloro-1-methyl-4-pent-1-ynylbenzene has a molecular weight of 192.69 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-4-pent-1-ynylbenzene is sourced from PubChem (CID 130055675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).