2-isocyano-3-methyl-1-oxidopyridin-1-ium

C7H6N2O — CID 164942233

IUPAC2-isocyano-3-methyl-1-oxidopyridin-1-ium
SMILES[C-]#[N+]c1c(C)ccc[n+]1[O-]
InChIInChI=1S/C7H6N2O/c1-6-4-3-5-9(10)7(6)8-2/h3-5H,1H3
InChIKeySMGWOIHSQDLYIZ-UHFFFAOYSA-N
MW134.14 g/mol
LogP1.18
Rot. Bonds

About 2-isocyano-3-methyl-1-oxidopyridin-1-ium

2-isocyano-3-methyl-1-oxidopyridin-1-ium (PubChem CID 164942233) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 2-isocyano-3-methyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-isocyano-3-methyl-1-oxidopyridin-1-ium
PubChem CID164942233
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name2-isocyano-3-methyl-1-oxidopyridin-1-ium
SMILES[C-]#[N+]c1c(C)ccc[n+]1[O-]
InChIInChI=1S/C7H6N2O/c1-6-4-3-5-9(10)7(6)8-2/h3-5H,1H3
InChIKeySMGWOIHSQDLYIZ-UHFFFAOYSA-N
XLogP1.18
TPSA31.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-isocyano-3-methylpyridine;2-isocyano-3-methyl-1-oxidopyridin-1-ium;phosphoryl trichloride
CID 167686846
bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate
CID 174558723
ethane;8-methyl-1-oxidoquinolin-1-ium
CID 91532902
3-methyl-1-oxidopyridin-1-ium-2-carbonitrile
CID 45079822
2-(4-fluorophenyl)-3-methyl-1-oxidopyridin-1-ium
CID 58158491
3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
CID 501195
2-methyl-1-oxido-3-phenoxypyridin-1-ium
CID 14044046
1,8-dioxido-1,8-naphthyridine-1,8-diium
CID 59944235
4-isocyano-8-methyl-10-oxido-5,8-diaza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58266690
2-methyl-1-oxidopyridin-1-ium;propane
CID 91172526
1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene
CID 86174859
3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile
CID 140767052

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-3-methyl-1-oxidopyridin-1-ium?
The IUPAC name of 2-isocyano-3-methyl-1-oxidopyridin-1-ium (CID 164942233) is 2-isocyano-3-methyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-isocyano-3-methyl-1-oxidopyridin-1-ium?
The canonical SMILES for 2-isocyano-3-methyl-1-oxidopyridin-1-ium is [C-]#[N+]c1c(C)ccc[n+]1[O-].
What is the InChIKey of 2-isocyano-3-methyl-1-oxidopyridin-1-ium?
The InChIKey is SMGWOIHSQDLYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O/c1-6-4-3-5-9(10)7(6)8-2/h3-5H,1H3.
What are the key properties of 2-isocyano-3-methyl-1-oxidopyridin-1-ium?
2-isocyano-3-methyl-1-oxidopyridin-1-ium has a molecular weight of 134.14 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-3-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 164942233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).