[6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide

C14H14N4 — CID 116973781

IUPAC[6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide
SMILESCc1ccc(-c2ccc(N(C)C#N)nn2)c(C)c1
InChIInChI=1S/C14H14N4/c1-10-4-5-12(11(2)8-10)13-6-7-14(17-16-13)18(3)9-15/h4-8H,1-3H3
InChIKeyPDMXEEZXMYLVFY-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.68
Rot. Bonds2

About [6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide

[6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide (PubChem CID 116973781) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is [6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide.

Molecular Properties

Compound Name[6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide
PubChem CID116973781
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name[6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide
SMILESCc1ccc(-c2ccc(N(C)C#N)nn2)c(C)c1
InChIInChI=1S/C14H14N4/c1-10-4-5-12(11(2)8-10)13-6-7-14(17-16-13)18(3)9-15/h4-8H,1-3H3
InChIKeyPDMXEEZXMYLVFY-UHFFFAOYSA-N
XLogP2.68
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
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-dimethylphenyl)pyridazin-3-yl]-methylcyanamide?
The IUPAC name of [6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide (CID 116973781) is [6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide.
What is the SMILES notation for [6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide?
The canonical SMILES for [6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide is Cc1ccc(-c2ccc(N(C)C#N)nn2)c(C)c1.
What is the InChIKey of [6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide?
The InChIKey is PDMXEEZXMYLVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c1-10-4-5-12(11(2)8-10)13-6-7-14(17-16-13)18(3)9-15/h4-8H,1-3H3.
What are the key properties of [6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide?
[6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide has a molecular weight of 238.29 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,4-dimethylphenyl)pyridazin-3-yl]-methylcyanamide is sourced from PubChem (CID 116973781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).