1-(5-chloropent-1-ynyl)-2-methylbenzene

C12H13Cl — CID 112554310

IUPAC1-(5-chloropent-1-ynyl)-2-methylbenzene
SMILESCc1ccccc1C#CCCCCl
InChIInChI=1S/C12H13Cl/c1-11-7-4-5-9-12(11)8-3-2-6-10-13/h4-5,7,9H,2,6,10H2,1H3
InChIKeyLUDNLDREMXOVON-UHFFFAOYSA-N
MW192.69 g/mol
LogP3.37
Rot. Bonds2

About 1-(5-chloropent-1-ynyl)-2-methylbenzene

1-(5-chloropent-1-ynyl)-2-methylbenzene (PubChem CID 112554310) has the molecular formula C12H13Cl and a molecular weight of 192.69 g/mol. Its IUPAC name is 1-(5-chloropent-1-ynyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(5-chloropent-1-ynyl)-2-methylbenzene
PubChem CID112554310
Molecular FormulaC12H13Cl
Molecular Weight192.69 g/mol
Exact Mass192.07
IUPAC Name1-(5-chloropent-1-ynyl)-2-methylbenzene
SMILESCc1ccccc1C#CCCCCl
InChIInChI=1S/C12H13Cl/c1-11-7-4-5-9-12(11)8-3-2-6-10-13/h4-5,7,9H,2,6,10H2,1H3
InChIKeyLUDNLDREMXOVON-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylphenyl)prop-2-yn-1-ol
CID 45156701
ditert-butyl-[2-(5-chloropent-1-ynyl)phenoxy]-hydroxysilane
CID 142722109
1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene
CID 154719003
N,N-dimethyl-3-(2-methylphenyl)prop-2-yn-1-amine
CID 34243612
1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene
CID 102334510
1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene
CID 86077952
1-hept-1-ynyl-2,3-dimethylbenzene
CID 146003227
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689
1-[5-[2-(7-chlorooct-7-enyl)cyclopentyl]pent-1-ynyl]-2-methylbenzene
CID 142089687
(2-hex-1-ynylphenyl)-trimethylsilane
CID 139650960
1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene
CID 170467352

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropent-1-ynyl)-2-methylbenzene?
The IUPAC name of 1-(5-chloropent-1-ynyl)-2-methylbenzene (CID 112554310) is 1-(5-chloropent-1-ynyl)-2-methylbenzene.
What is the SMILES notation for 1-(5-chloropent-1-ynyl)-2-methylbenzene?
The canonical SMILES for 1-(5-chloropent-1-ynyl)-2-methylbenzene is Cc1ccccc1C#CCCCCl.
What is the InChIKey of 1-(5-chloropent-1-ynyl)-2-methylbenzene?
The InChIKey is LUDNLDREMXOVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl/c1-11-7-4-5-9-12(11)8-3-2-6-10-13/h4-5,7,9H,2,6,10H2,1H3.
What are the key properties of 1-(5-chloropent-1-ynyl)-2-methylbenzene?
1-(5-chloropent-1-ynyl)-2-methylbenzene has a molecular weight of 192.69 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropent-1-ynyl)-2-methylbenzene is sourced from PubChem (CID 112554310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).