3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile

C12H16N4O — CID 69114693

IUPAC3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC(Nc2cc[nH]c2)CC1
InChIInChI=1S/C12H16N4O/c13-5-1-12(17)16-7-3-10(4-8-16)15-11-2-6-14-9-11/h2,6,9-10,14-15H,1,3-4,7-8H2
InChIKeyXWSMJCUAQOZXSG-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.33
Rot. Bonds3

About 3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile

3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile (PubChem CID 69114693) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile
PubChem CID69114693
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC(Nc2cc[nH]c2)CC1
InChIInChI=1S/C12H16N4O/c13-5-1-12(17)16-7-3-10(4-8-16)15-11-2-6-14-9-11/h2,6,9-10,14-15H,1,3-4,7-8H2
InChIKeyXWSMJCUAQOZXSG-UHFFFAOYSA-N
XLogP1.33
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile (CID 69114693) is 3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile is N#CCC(=O)N1CCC(Nc2cc[nH]c2)CC1.
What is the InChIKey of 3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile?
The InChIKey is XWSMJCUAQOZXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c13-5-1-12(17)16-7-3-10(4-8-16)15-11-2-6-14-9-11/h2,6,9-10,14-15H,1,3-4,7-8H2.
What are the key properties of 3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile?
3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile has a molecular weight of 232.29 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(1H-pyrrol-3-ylamino)piperidin-1-yl]propanenitrile is sourced from PubChem (CID 69114693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).