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

C11H10Cl2 — CID 170467352

IUPAC1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene
SMILESCc1c(Cl)cccc1C#CCCCl
InChIInChI=1S/C11H10Cl2/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h4,6-7H,3,8H2,1H3
InChIKeyPNRIQKJGAXNRNJ-UHFFFAOYSA-N
MW213.11 g/mol
LogP3.63
Rot. Bonds1

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

1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene (PubChem CID 170467352) has the molecular formula C11H10Cl2 and a molecular weight of 213.11 g/mol. Its IUPAC name is 1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene
PubChem CID170467352
Molecular FormulaC11H10Cl2
Molecular Weight213.11 g/mol
Exact Mass212.02
IUPAC Name1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene
SMILESCc1c(Cl)cccc1C#CCCCl
InChIInChI=1S/C11H10Cl2/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h4,6-7H,3,8H2,1H3
InChIKeyPNRIQKJGAXNRNJ-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 53.63
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

1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene
CID 60800399
7-(4-chlorobut-1-ynyl)-1-benzothiophene
CID 81154151
1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene
CID 64985406
1-(5-chloropent-1-ynyl)-2-methylbenzene
CID 112554310
2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile
CID 170467772
1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene
CID 170467601
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(3-methylphenyl)methoxy]benzene
CID 60800286
1-hept-1-ynyl-2,3-dimethylbenzene
CID 146003227
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
5-(4-chlorobut-1-ynyl)isoquinoline
CID 62812625
3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide
CID 90553007
2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol
CID 170467699

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene?
The IUPAC name of 1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene (CID 170467352) is 1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene.
What is the SMILES notation for 1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene?
The canonical SMILES for 1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene is Cc1c(Cl)cccc1C#CCCCl.
What is the InChIKey of 1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene?
The InChIKey is PNRIQKJGAXNRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2/c1-9-10(5-2-3-8-12)6-4-7-11(9)13/h4,6-7H,3,8H2,1H3.
What are the key properties of 1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene?
1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene has a molecular weight of 213.11 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene is sourced from PubChem (CID 170467352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).