3-(5,6,8-trichloroquinolin-2-yl)propanenitrile

C12H7Cl3N2 — CID 82249844

IUPAC3-(5,6,8-trichloroquinolin-2-yl)propanenitrile
SMILESN#CCCc1ccc2c(Cl)c(Cl)cc(Cl)c2n1
InChIInChI=1S/C12H7Cl3N2/c13-9-6-10(14)12-8(11(9)15)4-3-7(17-12)2-1-5-16/h3-4,6H,1-2H2
InChIKeySZPUEQILQKYETG-UHFFFAOYSA-N
MW285.56 g/mol
LogP4.65
Rot. Bonds2

About 3-(5,6,8-trichloroquinolin-2-yl)propanenitrile

3-(5,6,8-trichloroquinolin-2-yl)propanenitrile (PubChem CID 82249844) has the molecular formula C12H7Cl3N2 and a molecular weight of 285.56 g/mol. Its IUPAC name is 3-(5,6,8-trichloroquinolin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(5,6,8-trichloroquinolin-2-yl)propanenitrile
PubChem CID82249844
Molecular FormulaC12H7Cl3N2
Molecular Weight285.56 g/mol
Exact Mass283.97
IUPAC Name3-(5,6,8-trichloroquinolin-2-yl)propanenitrile
SMILESN#CCCc1ccc2c(Cl)c(Cl)cc(Cl)c2n1
InChIInChI=1S/C12H7Cl3N2/c13-9-6-10(14)12-8(11(9)15)4-3-7(17-12)2-1-5-16/h3-4,6H,1-2H2
InChIKeySZPUEQILQKYETG-UHFFFAOYSA-N
XLogP4.65
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(6,7-difluoroquinolin-2-yl)propanenitrile
CID 82241948
3-(6-methyl-2-pyridinyl)propanenitrile
CID 14687222
6-(2-cyanoethyl)pyridine-2-carbonitrile
CID 22939408
copper 5-chloro-2-[2-(5-chloro-8-oxidoquinolin-2-yl)ethyl]quinolin-8-olate
CID 24774333
2-(7-chloro-4,8-dimethylquinolin-2-yl)acetonitrile
CID 84626490
5,6,8-trichloro-2-propylquinolin-4-amine
CID 63481244
3-(9-chlorophenanthridin-6-yl)propanenitrile
CID 90817000
2-[5-fluoro-6-(2,3,5-trichlorophenyl)-2-pyridinyl]acetonitrile
CID 134637614
N-[(8-amino-5,6-dichloroquinolin-2-yl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 138503187
3-(2-chloro-5-methylphenyl)propanenitrile
CID 131214076
3-chloro-4-(2-cyanoethyl)benzonitrile
CID 131029307
8-chloro-N-ethyl-6-methyl-2-propylquinolin-4-amine
CID 63479378

Frequently Asked Questions

What is the IUPAC name of 3-(5,6,8-trichloroquinolin-2-yl)propanenitrile?
The IUPAC name of 3-(5,6,8-trichloroquinolin-2-yl)propanenitrile (CID 82249844) is 3-(5,6,8-trichloroquinolin-2-yl)propanenitrile.
What is the SMILES notation for 3-(5,6,8-trichloroquinolin-2-yl)propanenitrile?
The canonical SMILES for 3-(5,6,8-trichloroquinolin-2-yl)propanenitrile is N#CCCc1ccc2c(Cl)c(Cl)cc(Cl)c2n1.
What is the InChIKey of 3-(5,6,8-trichloroquinolin-2-yl)propanenitrile?
The InChIKey is SZPUEQILQKYETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3N2/c13-9-6-10(14)12-8(11(9)15)4-3-7(17-12)2-1-5-16/h3-4,6H,1-2H2.
What are the key properties of 3-(5,6,8-trichloroquinolin-2-yl)propanenitrile?
3-(5,6,8-trichloroquinolin-2-yl)propanenitrile has a molecular weight of 285.56 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6,8-trichloroquinolin-2-yl)propanenitrile is sourced from PubChem (CID 82249844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).