4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile

C13H8Cl3N3 — CID 102750947

IUPAC4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile
SMILESCc1ccc(C#N)cc1Nc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H8Cl3N3/c1-7-2-3-8(6-17)4-11(7)18-13-10(15)5-9(14)12(16)19-13/h2-5H,1H3,(H,18,19)
InChIKeyFYBHUNWSCBUTED-UHFFFAOYSA-N
MW312.59 g/mol
LogP4.97
Rot. Bonds2

About 4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile

4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile (PubChem CID 102750947) has the molecular formula C13H8Cl3N3 and a molecular weight of 312.59 g/mol. Its IUPAC name is 4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile
PubChem CID102750947
Molecular FormulaC13H8Cl3N3
Molecular Weight312.59 g/mol
Exact Mass310.98
IUPAC Name4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile
SMILESCc1ccc(C#N)cc1Nc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H8Cl3N3/c1-7-2-3-8(6-17)4-11(7)18-13-10(15)5-9(14)12(16)19-13/h2-5H,1H3,(H,18,19)
InChIKeyFYBHUNWSCBUTED-UHFFFAOYSA-N
XLogP4.97
TPSA48.71 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 ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
CID 115474055
3-[(6-chloro-2-pyridinyl)amino]-4-methylbenzonitrile
CID 55213185
3-[(6-chloropyridazin-3-yl)amino]-4-methylbenzonitrile
CID 62105253
3-bromo-4-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]amino]benzonitrile
CID 107795168
3-[(5-aminopyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 79917359
3-[(3-bromo-2-pyridinyl)amino]-4-methylbenzonitrile
CID 62103790
4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 80970291
3-[(6-amino-2-ethyl-5-methylpyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80982732
N-(4-bromo-5-fluoro-2-methylphenyl)-3,5,6-trichloropyridin-2-amine
CID 102752038
3-bromo-4-[(3,5-dichloro-6-hydrazinyl-2-pyridinyl)amino]benzonitrile
CID 107795514
5-amino-2-(5-cyano-2-methylanilino)pyridine-3-carbonitrile
CID 62103720
3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile
CID 62103967

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile?
The IUPAC name of 4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile (CID 102750947) is 4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile.
What is the SMILES notation for 4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile?
The canonical SMILES for 4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile is Cc1ccc(C#N)cc1Nc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile?
The InChIKey is FYBHUNWSCBUTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N3/c1-7-2-3-8(6-17)4-11(7)18-13-10(15)5-9(14)12(16)19-13/h2-5H,1H3,(H,18,19).
What are the key properties of 4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile?
4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile has a molecular weight of 312.59 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile is sourced from PubChem (CID 102750947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).