6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride

C14H11Cl4N4O2P — CID 167686846

IUPAC6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride
SMILESO=P(Cl)(Cl)Cl.[C-]#[N+]c1c(C)ccc[n+]1[O-].[C-]#[N+]c1nc(Cl)ccc1C
InChIInChI=1S/C7H5ClN2.C7H6N2O.Cl3OP/c1-5-3-4-6(8)10-7(5)9-2;1-6-4-3-5-9(10)7(6)8-2;1-5(2,3)4/h3-4H,1H3;3-5H,1H3;
InChIKeyWIJZGCZXFBRIHJ-UHFFFAOYSA-N
MW440.05 g/mol
LogP6.58
Rot. Bonds

About 6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride

6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride (PubChem CID 167686846) has the molecular formula C14H11Cl4N4O2P and a molecular weight of 440.05 g/mol. Its IUPAC name is 6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride.

Molecular Properties

Compound Name6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride
PubChem CID167686846
Molecular FormulaC14H11Cl4N4O2P
Molecular Weight440.05 g/mol
Exact Mass437.94
IUPAC Name6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride
SMILESO=P(Cl)(Cl)Cl.[C-]#[N+]c1c(C)ccc[n+]1[O-].[C-]#[N+]c1nc(Cl)ccc1C
InChIInChI=1S/C7H5ClN2.C7H6N2O.Cl3OP/c1-5-3-4-6(8)10-7(5)9-2;1-6-4-3-5-9(10)7(6)8-2;1-5(2,3)4/h3-4H,1H3;3-5H,1H3;
InChIKeyWIJZGCZXFBRIHJ-UHFFFAOYSA-N
XLogP6.58
TPSA65.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.05
LogP ≤ 56.58
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'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride?
The IUPAC name of 6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride (CID 167686846) is 6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride.
What is the SMILES notation for 6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride?
The canonical SMILES for 6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride is O=P(Cl)(Cl)Cl.[C-]#[N+]c1c(C)ccc[n+]1[O-].[C-]#[N+]c1nc(Cl)ccc1C.
What is the InChIKey of 6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride?
The InChIKey is WIJZGCZXFBRIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2.C7H6N2O.Cl3OP/c1-5-3-4-6(8)10-7(5)9-2;1-6-4-3-5-9(10)7(6)8-2;1-5(2,3)4/h3-4H,1H3;3-5H,1H3;.
What are the key properties of 6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride?
6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride has a molecular weight of 440.05 g/mol, XLogP of 6.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride is sourced from PubChem (CID 167686846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).