ethane;3,5,6-trimethylpyridazine-4-carbonitrile

C12H21N3 — CID 165399522

IUPACethane;3,5,6-trimethylpyridazine-4-carbonitrile
SMILESCC.CC.Cc1nnc(C)c(C#N)c1C
InChIInChI=1S/C8H9N3.2C2H6/c1-5-6(2)10-11-7(3)8(5)4-9;2*1-2/h1-3H3;2*1-2H3
InChIKeyYYQDCWHLACMAFQ-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.33
Rot. Bonds

About ethane;3,5,6-trimethylpyridazine-4-carbonitrile

ethane;3,5,6-trimethylpyridazine-4-carbonitrile (PubChem CID 165399522) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is ethane;3,5,6-trimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Nameethane;3,5,6-trimethylpyridazine-4-carbonitrile
PubChem CID165399522
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Nameethane;3,5,6-trimethylpyridazine-4-carbonitrile
SMILESCC.CC.Cc1nnc(C)c(C#N)c1C
InChIInChI=1S/C8H9N3.2C2H6/c1-5-6(2)10-11-7(3)8(5)4-9;2*1-2/h1-3H3;2*1-2H3
InChIKeyYYQDCWHLACMAFQ-UHFFFAOYSA-N
XLogP3.33
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3,5,6-trimethylpyridazine-4-carbonitrile?
The IUPAC name of ethane;3,5,6-trimethylpyridazine-4-carbonitrile (CID 165399522) is ethane;3,5,6-trimethylpyridazine-4-carbonitrile.
What is the SMILES notation for ethane;3,5,6-trimethylpyridazine-4-carbonitrile?
The canonical SMILES for ethane;3,5,6-trimethylpyridazine-4-carbonitrile is CC.CC.Cc1nnc(C)c(C#N)c1C.
What is the InChIKey of ethane;3,5,6-trimethylpyridazine-4-carbonitrile?
The InChIKey is YYQDCWHLACMAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3.2C2H6/c1-5-6(2)10-11-7(3)8(5)4-9;2*1-2/h1-3H3;2*1-2H3.
What are the key properties of ethane;3,5,6-trimethylpyridazine-4-carbonitrile?
ethane;3,5,6-trimethylpyridazine-4-carbonitrile has a molecular weight of 207.32 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,5,6-trimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 165399522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).