1-(1-bromoprop-2-ynyl)-3-methylbenzene

C10H9Br — CID 174730915

IUPAC1-(1-bromoprop-2-ynyl)-3-methylbenzene
SMILESC#CC(Br)c1cccc(C)c1
InChIInChI=1S/C10H9Br/c1-3-10(11)9-6-4-5-8(2)7-9/h1,4-7,10H,2H3
InChIKeyWOIBRSMXGZXYPO-UHFFFAOYSA-N
MW209.09 g/mol
LogP3.06
Rot. Bonds1

About 1-(1-bromoprop-2-ynyl)-3-methylbenzene

1-(1-bromoprop-2-ynyl)-3-methylbenzene (PubChem CID 174730915) has the molecular formula C10H9Br and a molecular weight of 209.09 g/mol. Its IUPAC name is 1-(1-bromoprop-2-ynyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(1-bromoprop-2-ynyl)-3-methylbenzene
PubChem CID174730915
Molecular FormulaC10H9Br
Molecular Weight209.09 g/mol
Exact Mass207.99
IUPAC Name1-(1-bromoprop-2-ynyl)-3-methylbenzene
SMILESC#CC(Br)c1cccc(C)c1
InChIInChI=1S/C10H9Br/c1-3-10(11)9-6-4-5-8(2)7-9/h1,4-7,10H,2H3
InChIKeyWOIBRSMXGZXYPO-UHFFFAOYSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.09
LogP ≤ 53.06
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-bromo-2-(3-methylphenyl)acetonitrile
CID 58786600
methane;1-methyl-3-propan-2-ylbenzene;prop-1-yne
CID 144521771
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
1-[fluoro(phenyl)methyl]-3-methylbenzene
CID 54364294
2,2-bis(3-methylphenyl)acetonitrile
CID 71128021
1-(1-bromo-3-methylbutan-2-yl)-3-methylbenzene
CID 79019345
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
CID 142381961
CID 142381961
(3-methylphenyl)methanediamine;dihydrochloride
CID 67649251
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoprop-2-ynyl)-3-methylbenzene?
The IUPAC name of 1-(1-bromoprop-2-ynyl)-3-methylbenzene (CID 174730915) is 1-(1-bromoprop-2-ynyl)-3-methylbenzene.
What is the SMILES notation for 1-(1-bromoprop-2-ynyl)-3-methylbenzene?
The canonical SMILES for 1-(1-bromoprop-2-ynyl)-3-methylbenzene is C#CC(Br)c1cccc(C)c1.
What is the InChIKey of 1-(1-bromoprop-2-ynyl)-3-methylbenzene?
The InChIKey is WOIBRSMXGZXYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br/c1-3-10(11)9-6-4-5-8(2)7-9/h1,4-7,10H,2H3.
What are the key properties of 1-(1-bromoprop-2-ynyl)-3-methylbenzene?
1-(1-bromoprop-2-ynyl)-3-methylbenzene has a molecular weight of 209.09 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoprop-2-ynyl)-3-methylbenzene is sourced from PubChem (CID 174730915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).