butane;ethane;4-methylpyridine-3-carbonitrile

C13H22N2 — CID 171848081

IUPACbutane;ethane;4-methylpyridine-3-carbonitrile
SMILESCC.CCCC.Cc1ccncc1C#N
InChIInChI=1S/C7H6N2.C4H10.C2H6/c1-6-2-3-9-5-7(6)4-8;1-3-4-2;1-2/h2-3,5H,1H3;3-4H2,1-2H3;1-2H3
InChIKeyKTRMYNUVHIQUDT-UHFFFAOYSA-N
MW206.33 g/mol
LogP4.09
Rot. Bonds1

About butane;ethane;4-methylpyridine-3-carbonitrile

butane;ethane;4-methylpyridine-3-carbonitrile (PubChem CID 171848081) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is butane;ethane;4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Namebutane;ethane;4-methylpyridine-3-carbonitrile
PubChem CID171848081
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Namebutane;ethane;4-methylpyridine-3-carbonitrile
SMILESCC.CCCC.Cc1ccncc1C#N
InChIInChI=1S/C7H6N2.C4H10.C2H6/c1-6-2-3-9-5-7(6)4-8;1-3-4-2;1-2/h2-3,5H,1H3;3-4H2,1-2H3;1-2H3
InChIKeyKTRMYNUVHIQUDT-UHFFFAOYSA-N
XLogP4.09
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-octylpyridine-3-carbonitrile
CID 102497290
4-[(1R)-1-aminobutyl]pyridine-3-carbonitrile
CID 55262869
4-[ethyl(hydroxy)amino]pyridine-3-carbonitrile
CID 90803021
1-(4-methyl-3-pyridinyl)pent-1-yn-3-amine
CID 106225856
3-propoxypyridine-4-carbonitrile
CID 19432765
4-bromopyridine-3-carbonitrile
CID 22329522
4-(1-fluoroethyl)pyridine-3-carbonitrile
CID 91089599
4-ethoxypyridine-3-carbonitrile;formic acid
CID 175946490
3-(2-cyclopentylethynyl)-4-methylpyridine;ethane
CID 178009109
(4-methyl-3-pyridinyl)methylcyanamide
CID 114955581
5-methylpyridazine-4-carbonitrile
CID 125041957
3-[2-(diethylamino)ethoxy]pyridine-4-carbonitrile
CID 114287930

Frequently Asked Questions

What is the IUPAC name of butane;ethane;4-methylpyridine-3-carbonitrile?
The IUPAC name of butane;ethane;4-methylpyridine-3-carbonitrile (CID 171848081) is butane;ethane;4-methylpyridine-3-carbonitrile.
What is the SMILES notation for butane;ethane;4-methylpyridine-3-carbonitrile?
The canonical SMILES for butane;ethane;4-methylpyridine-3-carbonitrile is CC.CCCC.Cc1ccncc1C#N.
What is the InChIKey of butane;ethane;4-methylpyridine-3-carbonitrile?
The InChIKey is KTRMYNUVHIQUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C4H10.C2H6/c1-6-2-3-9-5-7(6)4-8;1-3-4-2;1-2/h2-3,5H,1H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;4-methylpyridine-3-carbonitrile?
butane;ethane;4-methylpyridine-3-carbonitrile has a molecular weight of 206.33 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 171848081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).