propyl N-cyano-5-ethylpyridine-3-carboximidate

C12H15N3O — CID 22416544

IUPACpropyl N-cyano-5-ethylpyridine-3-carboximidate
SMILESCCCO/C(=N\C#N)c1cncc(CC)c1
InChIInChI=1S/C12H15N3O/c1-3-5-16-12(15-9-13)11-6-10(4-2)7-14-8-11/h6-8H,3-5H2,1-2H3/b15-12-
InChIKeyMYWLWLAFFSWJMF-QINSGFPZSA-N
MW217.27 g/mol
LogP2.30
Rot. Bonds4

About propyl N-cyano-5-ethylpyridine-3-carboximidate

propyl N-cyano-5-ethylpyridine-3-carboximidate (PubChem CID 22416544) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is propyl N-cyano-5-ethylpyridine-3-carboximidate.

Molecular Properties

Compound Namepropyl N-cyano-5-ethylpyridine-3-carboximidate
PubChem CID22416544
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Namepropyl N-cyano-5-ethylpyridine-3-carboximidate
SMILESCCCO/C(=N\C#N)c1cncc(CC)c1
InChIInChI=1S/C12H15N3O/c1-3-5-16-12(15-9-13)11-6-10(4-2)7-14-8-11/h6-8H,3-5H2,1-2H3/b15-12-
InChIKeyMYWLWLAFFSWJMF-QINSGFPZSA-N
XLogP2.30
TPSA58.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

propyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate
CID 10334633
butyl N-cyanopyridine-3-carboximidate
CID 10375608
ethane;ethyl 5-ethylpyridine-3-carboxylate
CID 143600657
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
2-amino-1-(5-ethyl-3-pyridinyl)ethanone
CID 84651885
propyl 5-hydroxypyridine-3-carboxylate
CID 63851362
ethane;ethyl 5-cyanopyridine-3-carboxylate
CID 145385789
2-amino-1-(5-ethyl-3-pyridinyl)ethanol
CID 84652439
ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride
CID 140963506
3-chloro-5-ethylpyridine;ethane
CID 143545775
ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride
CID 70071930
5-(cyanomethyl)pyridine-3-carboxamide
CID 90699791

Frequently Asked Questions

What is the IUPAC name of propyl N-cyano-5-ethylpyridine-3-carboximidate?
The IUPAC name of propyl N-cyano-5-ethylpyridine-3-carboximidate (CID 22416544) is propyl N-cyano-5-ethylpyridine-3-carboximidate.
What is the SMILES notation for propyl N-cyano-5-ethylpyridine-3-carboximidate?
The canonical SMILES for propyl N-cyano-5-ethylpyridine-3-carboximidate is CCCO/C(=N\C#N)c1cncc(CC)c1.
What is the InChIKey of propyl N-cyano-5-ethylpyridine-3-carboximidate?
The InChIKey is MYWLWLAFFSWJMF-QINSGFPZSA-N. The full InChI is InChI=1S/C12H15N3O/c1-3-5-16-12(15-9-13)11-6-10(4-2)7-14-8-11/h6-8H,3-5H2,1-2H3/b15-12-.
What are the key properties of propyl N-cyano-5-ethylpyridine-3-carboximidate?
propyl N-cyano-5-ethylpyridine-3-carboximidate has a molecular weight of 217.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-cyano-5-ethylpyridine-3-carboximidate is sourced from PubChem (CID 22416544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).