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

C13H6Cl4N2 — CID 134619751

IUPAC2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cnc1Cl
InChIInChI=1S/C13H6Cl4N2/c14-10-4-8(5-11(15)12(10)16)9-3-7(1-2-18)13(17)19-6-9/h3-6H,1H2
InChIKeySPPMBGSUDPVNDR-UHFFFAOYSA-N
MW332.02 g/mol
LogP5.43
Rot. Bonds2

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

2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile (PubChem CID 134619751) has the molecular formula C13H6Cl4N2 and a molecular weight of 332.02 g/mol. Its IUPAC name is 2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile
PubChem CID134619751
Molecular FormulaC13H6Cl4N2
Molecular Weight332.02 g/mol
Exact Mass329.93
IUPAC Name2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cnc1Cl
InChIInChI=1S/C13H6Cl4N2/c14-10-4-8(5-11(15)12(10)16)9-3-7(1-2-18)13(17)19-6-9/h3-6H,1H2
InChIKeySPPMBGSUDPVNDR-UHFFFAOYSA-N
XLogP5.43
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.02
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(3,4,5-trichlorophenyl)pyridine-3-carbonitrile
CID 118994258
2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 134624002
2-[2,5-bis(2,4,6-trichlorophenyl)-3-pyridinyl]acetonitrile
CID 134635727
2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile
CID 119022137
2-[2-amino-5-(2,4,6-trichlorophenyl)-3-pyridinyl]acetonitrile
CID 134618494
2-(2,5-dichloro-4-pyridinyl)acetonitrile
CID 84770229
2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 134637823
[2-chloro-5-(3,4-dichlorophenyl)-3-pyridinyl]methanol
CID 119006015
2-(6-chloro-4-fluoro-3-pyridinyl)acetonitrile
CID 119024596
2-(4-chloro-6-fluoro-3-pyridinyl)acetonitrile
CID 130895640
2-[5-(2,4-dichlorophenyl)-2-fluoro-3-pyridinyl]acetonitrile
CID 133094509
3,5-bis(3,4,5-trichlorophenyl)pyridine
CID 134623434

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile (CID 134619751) is 2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile is N#CCc1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cnc1Cl.
What is the InChIKey of 2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile?
The InChIKey is SPPMBGSUDPVNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl4N2/c14-10-4-8(5-11(15)12(10)16)9-3-7(1-2-18)13(17)19-6-9/h3-6H,1H2.
What are the key properties of 2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile?
2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile has a molecular weight of 332.02 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 134619751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).