2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C17H14Cl2N2 — CID 102548952

IUPAC2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1CCc2nc(Cl)c(C#N)c(-c3ccccc3Cl)c2C1
InChIInChI=1S/C17H14Cl2N2/c1-10-6-7-15-12(8-10)16(13(9-20)17(19)21-15)11-4-2-3-5-14(11)18/h2-5,10H,6-8H2,1H3
InChIKeyHLQVRNLZABBTLD-UHFFFAOYSA-N
MW317.22 g/mol
LogP5.05
Rot. Bonds1

About 2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 102548952) has the molecular formula C17H14Cl2N2 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID102548952
Molecular FormulaC17H14Cl2N2
Molecular Weight317.22 g/mol
Exact Mass316.05
IUPAC Name2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1CCc2nc(Cl)c(C#N)c(-c3ccccc3Cl)c2C1
InChIInChI=1S/C17H14Cl2N2/c1-10-6-7-15-12(8-10)16(13(9-20)17(19)21-15)11-4-2-3-5-14(11)18/h2-5,10H,6-8H2,1H3
InChIKeyHLQVRNLZABBTLD-UHFFFAOYSA-N
XLogP5.05
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.22
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 102548952) is 2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC1CCc2nc(Cl)c(C#N)c(-c3ccccc3Cl)c2C1.
What is the InChIKey of 2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is HLQVRNLZABBTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2/c1-10-6-7-15-12(8-10)16(13(9-20)17(19)21-15)11-4-2-3-5-14(11)18/h2-5,10H,6-8H2,1H3.
What are the key properties of 2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 317.22 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-chlorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 102548952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).