3-chloro-6-isocyano-4-methylpyridazine

C6H4ClN3 — CID 159923111

IUPAC3-chloro-6-isocyano-4-methylpyridazine
SMILES[C-]#[N+]c1cc(C)c(Cl)nn1
InChIInChI=1S/C6H4ClN3/c1-4-3-5(8-2)9-10-6(4)7/h3H,1H3
InChIKeyURINUSZDQRGFEW-UHFFFAOYSA-N
MW153.57 g/mol
LogP1.99
Rot. Bonds

About 3-chloro-6-isocyano-4-methylpyridazine

3-chloro-6-isocyano-4-methylpyridazine (PubChem CID 159923111) has the molecular formula C6H4ClN3 and a molecular weight of 153.57 g/mol. Its IUPAC name is 3-chloro-6-isocyano-4-methylpyridazine.

Molecular Properties

Compound Name3-chloro-6-isocyano-4-methylpyridazine
PubChem CID159923111
Molecular FormulaC6H4ClN3
Molecular Weight153.57 g/mol
Exact Mass153.01
IUPAC Name3-chloro-6-isocyano-4-methylpyridazine
SMILES[C-]#[N+]c1cc(C)c(Cl)nn1
InChIInChI=1S/C6H4ClN3/c1-4-3-5(8-2)9-10-6(4)7/h3H,1H3
InChIKeyURINUSZDQRGFEW-UHFFFAOYSA-N
XLogP1.99
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.57
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-6-isocyano-4-methylpyridazine?
The IUPAC name of 3-chloro-6-isocyano-4-methylpyridazine (CID 159923111) is 3-chloro-6-isocyano-4-methylpyridazine.
What is the SMILES notation for 3-chloro-6-isocyano-4-methylpyridazine?
The canonical SMILES for 3-chloro-6-isocyano-4-methylpyridazine is [C-]#[N+]c1cc(C)c(Cl)nn1.
What is the InChIKey of 3-chloro-6-isocyano-4-methylpyridazine?
The InChIKey is URINUSZDQRGFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3/c1-4-3-5(8-2)9-10-6(4)7/h3H,1H3.
What are the key properties of 3-chloro-6-isocyano-4-methylpyridazine?
3-chloro-6-isocyano-4-methylpyridazine has a molecular weight of 153.57 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-isocyano-4-methylpyridazine is sourced from PubChem (CID 159923111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).