5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile

C16H21N3O2 — CID 122142325

IUPAC5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile
SMILESC=CCCCn1cc(CN2CCOCC2)cc(C#N)c1=O
InChIInChI=1S/C16H21N3O2/c1-2-3-4-5-19-13-14(10-15(11-17)16(19)20)12-18-6-8-21-9-7-18/h2,10,13H,1,3-9,12H2
InChIKeyAQMSRJSTOOAGCJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.52
Rot. Bonds6

About 5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile

5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile (PubChem CID 122142325) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile
PubChem CID122142325
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile
SMILESC=CCCCn1cc(CN2CCOCC2)cc(C#N)c1=O
InChIInChI=1S/C16H21N3O2/c1-2-3-4-5-19-13-14(10-15(11-17)16(19)20)12-18-6-8-21-9-7-18/h2,10,13H,1,3-9,12H2
InChIKeyAQMSRJSTOOAGCJ-UHFFFAOYSA-N
XLogP1.52
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile?
The IUPAC name of 5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile (CID 122142325) is 5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile?
The canonical SMILES for 5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile is C=CCCCn1cc(CN2CCOCC2)cc(C#N)c1=O.
What is the InChIKey of 5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile?
The InChIKey is AQMSRJSTOOAGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-3-4-5-19-13-14(10-15(11-17)16(19)20)12-18-6-8-21-9-7-18/h2,10,13H,1,3-9,12H2.
What are the key properties of 5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile?
5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile has a molecular weight of 287.36 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(morpholin-4-ylmethyl)-2-oxo-1-pent-4-enylpyridine-3-carbonitrile is sourced from PubChem (CID 122142325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).