3-isocyano-4-N-methylpyridine-2,4,6-triamine

C7H9N5 — CID 123850269

IUPAC3-isocyano-4-N-methylpyridine-2,4,6-triamine
SMILES[C-]#[N+]c1c(NC)cc(N)nc1N
InChIInChI=1S/C7H9N5/c1-10-4-3-5(8)12-7(9)6(4)11-2/h3H,1H3,(H5,8,9,10,12)
InChIKeySYRSQLSFOCEJCA-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.84
Rot. Bonds1

About 3-isocyano-4-N-methylpyridine-2,4,6-triamine

3-isocyano-4-N-methylpyridine-2,4,6-triamine (PubChem CID 123850269) has the molecular formula C7H9N5 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-isocyano-4-N-methylpyridine-2,4,6-triamine.

Molecular Properties

Compound Name3-isocyano-4-N-methylpyridine-2,4,6-triamine
PubChem CID123850269
Molecular FormulaC7H9N5
Molecular Weight163.18 g/mol
Exact Mass163.09
IUPAC Name3-isocyano-4-N-methylpyridine-2,4,6-triamine
SMILES[C-]#[N+]c1c(NC)cc(N)nc1N
InChIInChI=1S/C7H9N5/c1-10-4-3-5(8)12-7(9)6(4)11-2/h3H,1H3,(H5,8,9,10,12)
InChIKeySYRSQLSFOCEJCA-UHFFFAOYSA-N
XLogP0.84
TPSA81.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-4-N-methylpyridine-2,4,6-triamine?
The IUPAC name of 3-isocyano-4-N-methylpyridine-2,4,6-triamine (CID 123850269) is 3-isocyano-4-N-methylpyridine-2,4,6-triamine.
What is the SMILES notation for 3-isocyano-4-N-methylpyridine-2,4,6-triamine?
The canonical SMILES for 3-isocyano-4-N-methylpyridine-2,4,6-triamine is [C-]#[N+]c1c(NC)cc(N)nc1N.
What is the InChIKey of 3-isocyano-4-N-methylpyridine-2,4,6-triamine?
The InChIKey is SYRSQLSFOCEJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5/c1-10-4-3-5(8)12-7(9)6(4)11-2/h3H,1H3,(H5,8,9,10,12).
What are the key properties of 3-isocyano-4-N-methylpyridine-2,4,6-triamine?
3-isocyano-4-N-methylpyridine-2,4,6-triamine has a molecular weight of 163.18 g/mol, XLogP of 0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-4-N-methylpyridine-2,4,6-triamine is sourced from PubChem (CID 123850269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).