ethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile

C13H22N2O — CID 176927764

IUPACethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile
SMILESCC.Cc1c(C(C)C)c(C#N)cn1CCO
InChIInChI=1S/C11H16N2O.C2H6/c1-8(2)11-9(3)13(4-5-14)7-10(11)6-12;1-2/h7-8,14H,4-5H2,1-3H3;1-2H3
InChIKeyOLIDQUVOBPDCPP-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.81
Rot. Bonds3

About ethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile

ethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile (PubChem CID 176927764) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is ethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile.

Molecular Properties

Compound Nameethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile
PubChem CID176927764
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Nameethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile
SMILESCC.Cc1c(C(C)C)c(C#N)cn1CCO
InChIInChI=1S/C11H16N2O.C2H6/c1-8(2)11-9(3)13(4-5-14)7-10(11)6-12;1-2/h7-8,14H,4-5H2,1-3H3;1-2H3
InChIKeyOLIDQUVOBPDCPP-UHFFFAOYSA-N
XLogP2.81
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile?
The IUPAC name of ethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile (CID 176927764) is ethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile.
What is the SMILES notation for ethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile?
The canonical SMILES for ethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile is CC.Cc1c(C(C)C)c(C#N)cn1CCO.
What is the InChIKey of ethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile?
The InChIKey is OLIDQUVOBPDCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O.C2H6/c1-8(2)11-9(3)13(4-5-14)7-10(11)6-12;1-2/h7-8,14H,4-5H2,1-3H3;1-2H3.
What are the key properties of ethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile?
ethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile has a molecular weight of 222.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-hydroxyethyl)-5-methyl-4-propan-2-ylpyrrole-3-carbonitrile is sourced from PubChem (CID 176927764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).