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

C13H8Cl3N3 — CID 119022137

IUPAC2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cc(-c2c(Cl)ccc(Cl)c2Cl)cnc1N
InChIInChI=1S/C13H8Cl3N3/c14-9-1-2-10(15)12(16)11(9)8-5-7(3-4-17)13(18)19-6-8/h1-2,5-6H,3H2,(H2,18,19)
InChIKeyCNBUBKOQGDCNFL-UHFFFAOYSA-N
MW312.59 g/mol
LogP4.36
Rot. Bonds2

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

2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile (PubChem CID 119022137) has the molecular formula C13H8Cl3N3 and a molecular weight of 312.59 g/mol. Its IUPAC name is 2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile
PubChem CID119022137
Molecular FormulaC13H8Cl3N3
Molecular Weight312.59 g/mol
Exact Mass310.98
IUPAC Name2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cc(-c2c(Cl)ccc(Cl)c2Cl)cnc1N
InChIInChI=1S/C13H8Cl3N3/c14-9-1-2-10(15)12(16)11(9)8-5-7(3-4-17)13(18)19-6-8/h1-2,5-6H,3H2,(H2,18,19)
InChIKeyCNBUBKOQGDCNFL-UHFFFAOYSA-N
XLogP4.36
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-(2,4,6-trichlorophenyl)-3-pyridinyl]acetonitrile
CID 134618494
2-[2,5-bis(2,4,6-trichlorophenyl)-3-pyridinyl]acetonitrile
CID 134635727
2-[3-chloro-2-(2,3,6-trichlorophenyl)phenyl]acetonitrile
CID 134630550
2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile
CID 134619751
2-[6-amino-5-(2,3,6-trichlorophenyl)-2-pyridinyl]acetonitrile
CID 119003960
2-[5-amino-2-(2,6-dichlorophenyl)-4-pyridinyl]acetonitrile
CID 133094350
2-[5-chloro-2-(2,3,4-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 134636100
2-[5-(2,5-dichlorophenyl)-2-methoxy-3-pyridinyl]acetonitrile
CID 133094539
2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 134624002
3,5-bis(2,3,6-trichlorophenyl)-2-(trifluoromethyl)pyridine
CID 134637276
5-amino-6-(2,3,6-trichlorophenyl)pyridine-3-carbonitrile
CID 134637003
2-[5-amino-2-(3,5-dichlorophenyl)-4-pyridinyl]acetonitrile
CID 133094441

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile (CID 119022137) is 2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile is N#CCc1cc(-c2c(Cl)ccc(Cl)c2Cl)cnc1N.
What is the InChIKey of 2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile?
The InChIKey is CNBUBKOQGDCNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N3/c14-9-1-2-10(15)12(16)11(9)8-5-7(3-4-17)13(18)19-6-8/h1-2,5-6H,3H2,(H2,18,19).
What are the key properties of 2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile?
2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile has a molecular weight of 312.59 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 119022137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).