ethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile

C15H26N2 — CID 170965731

IUPACethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile
SMILESCC.CCCCC(CC)n1ccc(C#N)c1C
InChIInChI=1S/C13H20N2.C2H6/c1-4-6-7-13(5-2)15-9-8-12(10-14)11(15)3;1-2/h8-9,13H,4-7H2,1-3H3;1-2H3
InChIKeyWXGABGYXDFGORJ-UHFFFAOYSA-N
MW234.39 g/mol
LogP4.84
Rot. Bonds5

About ethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile

ethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile (PubChem CID 170965731) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is ethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Nameethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile
PubChem CID170965731
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Nameethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile
SMILESCC.CCCCC(CC)n1ccc(C#N)c1C
InChIInChI=1S/C13H20N2.C2H6/c1-4-6-7-13(5-2)15-9-8-12(10-14)11(15)3;1-2/h8-9,13H,4-7H2,1-3H3;1-2H3
InChIKeyWXGABGYXDFGORJ-UHFFFAOYSA-N
XLogP4.84
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile?
The IUPAC name of ethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile (CID 170965731) is ethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile.
What is the SMILES notation for ethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile?
The canonical SMILES for ethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile is CC.CCCCC(CC)n1ccc(C#N)c1C.
What is the InChIKey of ethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile?
The InChIKey is WXGABGYXDFGORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2.C2H6/c1-4-6-7-13(5-2)15-9-8-12(10-14)11(15)3;1-2/h8-9,13H,4-7H2,1-3H3;1-2H3.
What are the key properties of ethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile?
ethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile has a molecular weight of 234.39 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-heptan-3-yl-2-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 170965731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).