4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene

C10H8BrCl — CID 130055683

IUPAC4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene
SMILESCc1cc(C#CCBr)ccc1Cl
InChIInChI=1S/C10H8BrCl/c1-8-7-9(3-2-6-11)4-5-10(8)12/h4-5,7H,6H2,1H3
InChIKeyRFLOBEBTVVQKAY-UHFFFAOYSA-N
MW243.53 g/mol
LogP3.39
Rot. Bonds

About 4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene

4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene (PubChem CID 130055683) has the molecular formula C10H8BrCl and a molecular weight of 243.53 g/mol. Its IUPAC name is 4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene.

Molecular Properties

Compound Name4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene
PubChem CID130055683
Molecular FormulaC10H8BrCl
Molecular Weight243.53 g/mol
Exact Mass241.95
IUPAC Name4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene
SMILESCc1cc(C#CCBr)ccc1Cl
InChIInChI=1S/C10H8BrCl/c1-8-7-9(3-2-6-11)4-5-10(8)12/h4-5,7H,6H2,1H3
InChIKeyRFLOBEBTVVQKAY-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.53
LogP ≤ 53.39
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

4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
CID 170465590
4-(4-chloro-3-methylphenyl)but-3-ynenitrile
CID 170474322
2-chloro-1-methyl-4-pent-1-ynylbenzene
CID 130055675
2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane
CID 146002992
4-(3-bromoprop-1-ynyl)benzonitrile
CID 86204167
4-(4-chlorobut-1-ynyl)-2-methylaniline
CID 170467501
1-(4-chloro-3-methylphenyl)-3,5-dimethylhept-1-yn-3-ol
CID 146002976
3-(3,4-dichlorophenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146003063
1-(3-bromoprop-1-ynyl)-4-iodobenzene
CID 66726416
4-(2-bromoethyl)-1-chloro-2-methylbenzene
CID 70098865
4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline
CID 130055868
3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine
CID 114497818

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene?
The IUPAC name of 4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene (CID 130055683) is 4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene.
What is the SMILES notation for 4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene?
The canonical SMILES for 4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene is Cc1cc(C#CCBr)ccc1Cl.
What is the InChIKey of 4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene?
The InChIKey is RFLOBEBTVVQKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrCl/c1-8-7-9(3-2-6-11)4-5-10(8)12/h4-5,7H,6H2,1H3.
What are the key properties of 4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene?
4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene has a molecular weight of 243.53 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene is sourced from PubChem (CID 130055683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).