2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene

C11H11Br — CID 126971803

IUPAC2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(C#CCBr)c1
InChIInChI=1S/C11H11Br/c1-9-5-6-10(2)11(8-9)4-3-7-12/h5-6,8H,7H2,1-2H3
InChIKeySPYJMMXGSLQZOV-UHFFFAOYSA-N
MW223.11 g/mol
LogP3.05
Rot. Bonds

About 2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene

2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene (PubChem CID 126971803) has the molecular formula C11H11Br and a molecular weight of 223.11 g/mol. Its IUPAC name is 2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene
PubChem CID126971803
Molecular FormulaC11H11Br
Molecular Weight223.11 g/mol
Exact Mass222.00
IUPAC Name2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(C#CCBr)c1
InChIInChI=1S/C11H11Br/c1-9-5-6-10(2)11(8-9)4-3-7-12/h5-6,8H,7H2,1-2H3
InChIKeySPYJMMXGSLQZOV-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromobut-1-ynyl)-5-methylbenzonitrile
CID 170466130
2-amino-N-[3-(2,5-dimethylphenyl)prop-2-ynyl]acetamide
CID 114777662
1-but-1-ynyl-2,4-dimethylbenzene
CID 145401226
[3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol
CID 170466010
2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile
CID 169485052
4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486578
3-(2,4-dimethylphenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146003255
1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689
4-methyl-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486152
3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol
CID 169485829
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281
2-bromo-1,4-dimethylbenzene;ethane
CID 142028009

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene?
The IUPAC name of 2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene (CID 126971803) is 2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene.
What is the SMILES notation for 2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene?
The canonical SMILES for 2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene is Cc1ccc(C)c(C#CCBr)c1.
What is the InChIKey of 2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene?
The InChIKey is SPYJMMXGSLQZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br/c1-9-5-6-10(2)11(8-9)4-3-7-12/h5-6,8H,7H2,1-2H3.
What are the key properties of 2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene?
2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene has a molecular weight of 223.11 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene is sourced from PubChem (CID 126971803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).