[6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide

C14H14N4 — CID 116971716

IUPAC[6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide
SMILESCc1cc(C)c(-c2ccc(NC#N)nn2)c(C)c1
InChIInChI=1S/C14H14N4/c1-9-6-10(2)14(11(3)7-9)12-4-5-13(16-8-15)18-17-12/h4-7H,1-3H3,(H,16,18)
InChIKeyQCDDWGIMQKSSPW-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.96
Rot. Bonds2

About [6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide

[6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide (PubChem CID 116971716) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is [6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide.

Molecular Properties

Compound Name[6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide
PubChem CID116971716
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name[6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide
SMILESCc1cc(C)c(-c2ccc(NC#N)nn2)c(C)c1
InChIInChI=1S/C14H14N4/c1-9-6-10(2)14(11(3)7-9)12-4-5-13(16-8-15)18-17-12/h4-7H,1-3H3,(H,16,18)
InChIKeyQCDDWGIMQKSSPW-UHFFFAOYSA-N
XLogP2.96
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide?
The IUPAC name of [6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide (CID 116971716) is [6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide.
What is the SMILES notation for [6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide?
The canonical SMILES for [6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide is Cc1cc(C)c(-c2ccc(NC#N)nn2)c(C)c1.
What is the InChIKey of [6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide?
The InChIKey is QCDDWGIMQKSSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c1-9-6-10(2)14(11(3)7-9)12-4-5-13(16-8-15)18-17-12/h4-7H,1-3H3,(H,16,18).
What are the key properties of [6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide?
[6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide has a molecular weight of 238.29 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,4,6-trimethylphenyl)pyridazin-3-yl]cyanamide is sourced from PubChem (CID 116971716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).