3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile

C12H17N3O — CID 2814296

IUPAC3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile
SMILESN#CCCn1cccc1CN1CCOCC1
InChIInChI=1S/C12H17N3O/c13-4-2-6-15-5-1-3-12(15)11-14-7-9-16-10-8-14/h1,3,5H,2,6-11H2
InChIKeyJXPHFRIWQQNRLV-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.23
Rot. Bonds4

About 3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile

3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile (PubChem CID 2814296) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile
PubChem CID2814296
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile
SMILESN#CCCn1cccc1CN1CCOCC1
InChIInChI=1S/C12H17N3O/c13-4-2-6-15-5-1-3-12(15)11-14-7-9-16-10-8-14/h1,3,5H,2,6-11H2
InChIKeyJXPHFRIWQQNRLV-UHFFFAOYSA-N
XLogP1.23
TPSA41.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile?
The IUPAC name of 3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile (CID 2814296) is 3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile?
The canonical SMILES for 3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile is N#CCCn1cccc1CN1CCOCC1.
What is the InChIKey of 3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile?
The InChIKey is JXPHFRIWQQNRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-4-2-6-15-5-1-3-12(15)11-14-7-9-16-10-8-14/h1,3,5H,2,6-11H2.
What are the key properties of 3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile?
3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile has a molecular weight of 219.29 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile is sourced from PubChem (CID 2814296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).