1,2-dichloro-4-(5-chloropent-1-ynyl)benzene

C11H9Cl3 — CID 112554296

IUPAC1,2-dichloro-4-(5-chloropent-1-ynyl)benzene
SMILESClCCCC#Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl3/c12-7-3-1-2-4-9-5-6-10(13)11(14)8-9/h5-6,8H,1,3,7H2
InChIKeyKHHZFTPKTQPDIH-UHFFFAOYSA-N
MW247.55 g/mol
LogP4.36
Rot. Bonds2

About 1,2-dichloro-4-(5-chloropent-1-ynyl)benzene

1,2-dichloro-4-(5-chloropent-1-ynyl)benzene (PubChem CID 112554296) has the molecular formula C11H9Cl3 and a molecular weight of 247.55 g/mol. Its IUPAC name is 1,2-dichloro-4-(5-chloropent-1-ynyl)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-(5-chloropent-1-ynyl)benzene
PubChem CID112554296
Molecular FormulaC11H9Cl3
Molecular Weight247.55 g/mol
Exact Mass245.98
IUPAC Name1,2-dichloro-4-(5-chloropent-1-ynyl)benzene
SMILESClCCCC#Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl3/c12-7-3-1-2-4-9-5-6-10(13)11(14)8-9/h5-6,8H,1,3,7H2
InChIKeyKHHZFTPKTQPDIH-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.55
LogP ≤ 54.36
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

4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 107289490
2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
CID 170467973
2-chloro-4-dodec-1-ynyl-1-methylbenzene
CID 146002939
5-(5-chloropent-1-ynyl)-1,2,3-trifluorobenzene
CID 130055839
3-(3,4-dichlorophenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146003063
3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine
CID 170467521
1,2-dichloro-4-pent-4-en-1-ynylbenzene;ethane;methanethiol;N-methylmethanamine
CID 142995595
1-(5-chloropent-1-ynyl)-3-(2-methylpropyl)benzene
CID 116545137
1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene
CID 116506471
2-chloro-1-methyl-4-pent-1-ynylbenzene
CID 130055675
N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
CID 67890203

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-(5-chloropent-1-ynyl)benzene?
The IUPAC name of 1,2-dichloro-4-(5-chloropent-1-ynyl)benzene (CID 112554296) is 1,2-dichloro-4-(5-chloropent-1-ynyl)benzene.
What is the SMILES notation for 1,2-dichloro-4-(5-chloropent-1-ynyl)benzene?
The canonical SMILES for 1,2-dichloro-4-(5-chloropent-1-ynyl)benzene is ClCCCC#Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-(5-chloropent-1-ynyl)benzene?
The InChIKey is KHHZFTPKTQPDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3/c12-7-3-1-2-4-9-5-6-10(13)11(14)8-9/h5-6,8H,1,3,7H2.
What are the key properties of 1,2-dichloro-4-(5-chloropent-1-ynyl)benzene?
1,2-dichloro-4-(5-chloropent-1-ynyl)benzene has a molecular weight of 247.55 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-(5-chloropent-1-ynyl)benzene is sourced from PubChem (CID 112554296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).