2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile

C19H8Cl6N2 — CID 134637823

IUPAC2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1cc(-c2cc(Cl)c(Cl)c(Cl)c2)nc(-c2cc(Cl)c(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H8Cl6N2/c20-12-5-10(6-13(21)18(12)24)16-3-9(1-2-26)4-17(27-16)11-7-14(22)19(25)15(23)8-11/h3-8H,1H2
InChIKeyADYPYPQJRDDUIQ-UHFFFAOYSA-N
MW477.01 g/mol
LogP8.40
Rot. Bonds3

About 2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile

2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile (PubChem CID 134637823) has the molecular formula C19H8Cl6N2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
PubChem CID134637823
Molecular FormulaC19H8Cl6N2
Molecular Weight477.01 g/mol
Exact Mass473.88
IUPAC Name2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1cc(-c2cc(Cl)c(Cl)c(Cl)c2)nc(-c2cc(Cl)c(Cl)c(Cl)c2)c1
InChIInChI=1S/C19H8Cl6N2/c20-12-5-10(6-13(21)18(12)24)16-3-9(1-2-26)4-17(27-16)11-7-14(22)19(25)15(23)8-11/h3-8H,1H2
InChIKeyADYPYPQJRDDUIQ-UHFFFAOYSA-N
XLogP8.40
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-bis(2,3,5-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 134637241
2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile
CID 119025199
2-(3,5-dichloro-4-iodophenyl)acetonitrile
CID 134125339
2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile
CID 134619751
2-(2-amino-6-phenyl-4-pyridinyl)acetonitrile
CID 131378395
2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 134624002
2-[2,6-bis(3,4-dichlorophenyl)-3-pyridinyl]acetonitrile
CID 133094362
4-(cyanomethyl)pyridine-2,6-dicarbonitrile
CID 166913297
2-[2-(2,4,6-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 118847553
2-[5-amino-6-(3,4-dichlorophenyl)-3-pyridinyl]acetonitrile
CID 133094378
2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile
CID 116901038
2-[5-amino-6-(3,4-dichlorophenyl)-2-pyridinyl]acetonitrile
CID 133094408

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile (CID 134637823) is 2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile is N#CCc1cc(-c2cc(Cl)c(Cl)c(Cl)c2)nc(-c2cc(Cl)c(Cl)c(Cl)c2)c1.
What is the InChIKey of 2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile?
The InChIKey is ADYPYPQJRDDUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8Cl6N2/c20-12-5-10(6-13(21)18(12)24)16-3-9(1-2-26)4-17(27-16)11-7-14(22)19(25)15(23)8-11/h3-8H,1H2.
What are the key properties of 2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile?
2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile has a molecular weight of 477.01 g/mol, XLogP of 8.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 134637823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).