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

C13H8Cl3N3 — CID 134624002

IUPAC2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1ccnc(-c2cc(Cl)c(Cl)c(Cl)c2)c1N
InChIInChI=1S/C13H8Cl3N3/c14-9-5-8(6-10(15)11(9)16)13-12(18)7(1-3-17)2-4-19-13/h2,4-6H,1,18H2
InChIKeyFKQNYZFBQRNVGQ-UHFFFAOYSA-N
MW312.59 g/mol
LogP4.36
Rot. Bonds2

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

2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile (PubChem CID 134624002) has the molecular formula C13H8Cl3N3 and a molecular weight of 312.59 g/mol. Its IUPAC name is 2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
PubChem CID134624002
Molecular FormulaC13H8Cl3N3
Molecular Weight312.59 g/mol
Exact Mass310.98
IUPAC Name2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1ccnc(-c2cc(Cl)c(Cl)c(Cl)c2)c1N
InChIInChI=1S/C13H8Cl3N3/c14-9-5-8(6-10(15)11(9)16)13-12(18)7(1-3-17)2-4-19-13/h2,4-6H,1,18H2
InChIKeyFKQNYZFBQRNVGQ-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_2', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-bis(2,3,5-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 134637207
2-[2,3-bis(3,5-dichlorophenyl)-4-pyridinyl]acetonitrile
CID 133094384
2-[2-chloro-5-(3,4,5-trichlorophenyl)-3-pyridinyl]acetonitrile
CID 134619751
2-(3-amino-4-chloro-2-pyridinyl)acetonitrile
CID 131050925
methyl 3-amino-2-(3,4,5-trichlorophenyl)pyridine-4-carboxylate
CID 134636195
2-[2,6-bis(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 134637823
2-amino-3-(3,4,5-trichlorophenyl)pyridine-4-carbonitrile
CID 119021726
2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118824848
2-[2-amino-5-(2,3,6-trichlorophenyl)-3-pyridinyl]acetonitrile
CID 119022137
2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile
CID 116901038
2-[2,6-bis(3,4-dichlorophenyl)-3-pyridinyl]acetonitrile
CID 133094362
2-(7-chloroquinolin-4-yl)acetonitrile
CID 63203863

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile (CID 134624002) is 2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile is N#CCc1ccnc(-c2cc(Cl)c(Cl)c(Cl)c2)c1N.
What is the InChIKey of 2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile?
The InChIKey is FKQNYZFBQRNVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N3/c14-9-5-8(6-10(15)11(9)16)13-12(18)7(1-3-17)2-4-19-13/h2,4-6H,1,18H2.
What are the key properties of 2-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile?
2-[3-amino-2-(3,4,5-trichlorophenyl)-4-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-[3-amino-2-(3,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 134624002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).