2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine

C20H12Cl4N6 — CID 158936207

IUPAC2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine
SMILES[C-]#[N+]c1ccc(C)nc1Cl.[C-]#[N+]c1ccc(Cl)nc1C.[C-]#[N+]c1ccc(Cl)nc1Cl
InChIInChI=1S/2C7H5ClN2.C6H2Cl2N2/c1-5-6(9-2)3-4-7(8)10-5;1-5-3-4-6(9-2)7(8)10-5;1-9-4-2-3-5(7)10-6(4)8/h2*3-4H,1H3;2-3H
InChIKeyJJRIGBKDDFOKFW-UHFFFAOYSA-N
MW478.17 g/mol
LogP8.13
Rot. Bonds

About 2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine

2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine (PubChem CID 158936207) has the molecular formula C20H12Cl4N6 and a molecular weight of 478.17 g/mol. Its IUPAC name is 2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine.

Molecular Properties

Compound Name2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine
PubChem CID158936207
Molecular FormulaC20H12Cl4N6
Molecular Weight478.17 g/mol
Exact Mass475.99
IUPAC Name2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine
SMILES[C-]#[N+]c1ccc(C)nc1Cl.[C-]#[N+]c1ccc(Cl)nc1C.[C-]#[N+]c1ccc(Cl)nc1Cl
InChIInChI=1S/2C7H5ClN2.C6H2Cl2N2/c1-5-6(9-2)3-4-7(8)10-5;1-5-3-4-6(9-2)7(8)10-5;1-9-4-2-3-5(7)10-6(4)8/h2*3-4H,1H3;2-3H
InChIKeyJJRIGBKDDFOKFW-UHFFFAOYSA-N
XLogP8.13
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.17
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-3-methylpyridine
CID 817088
2,4-dichloro-3-isocyano-6-methylpyridine
CID 171417542
2-chloro-6-methylpyridine-3-sulfonyl chloride
CID 55280564
2-chloro-6-methyl-3-methylsulfonylpyridine
CID 174895509
2,6-dichloro-3-methylpyridine;hydrochloride
CID 45382145
2-chloro-6-cyclopentyl-3-isocyanopyridine
CID 88579059
3-bromo-6-chloro-2-methylpyridine
CID 14866674
6-chloro-2-methylpyridin-3-ol;ethane
CID 144548355
2-chloro-6-methyl-3-methylsulfanylpyridine
CID 175318056
2-chloro-6-methylpyridine;hydrochloride
CID 22645126
2,5-dichloro-3-isocyano-6-(2-methylphenyl)pyridine
CID 153292369
2-chloro-6-methylpyridine-3-carboxamide;dihydrochloride
CID 87764222

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine?
The IUPAC name of 2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine (CID 158936207) is 2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine.
What is the SMILES notation for 2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine?
The canonical SMILES for 2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine is [C-]#[N+]c1ccc(C)nc1Cl.[C-]#[N+]c1ccc(Cl)nc1C.[C-]#[N+]c1ccc(Cl)nc1Cl.
What is the InChIKey of 2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine?
The InChIKey is JJRIGBKDDFOKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5ClN2.C6H2Cl2N2/c1-5-6(9-2)3-4-7(8)10-5;1-5-3-4-6(9-2)7(8)10-5;1-9-4-2-3-5(7)10-6(4)8/h2*3-4H,1H3;2-3H.
What are the key properties of 2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine?
2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine has a molecular weight of 478.17 g/mol, XLogP of 8.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-isocyano-6-methylpyridine;6-chloro-3-isocyano-2-methylpyridine;2,6-dichloro-3-isocyanopyridine is sourced from PubChem (CID 158936207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).