butyl N-cyanopyridine-3-carboximidate

C11H13N3O — CID 10375608

IUPACbutyl N-cyanopyridine-3-carboximidate
SMILESCCCCO/C(=N\C#N)c1cccnc1
InChIInChI=1S/C11H13N3O/c1-2-3-7-15-11(14-9-12)10-5-4-6-13-8-10/h4-6,8H,2-3,7H2,1H3/b14-11-
InChIKeyZXQCETMNEXWPJH-KAMYIIQDSA-N
MW203.25 g/mol
LogP2.13
Rot. Bonds4

About butyl N-cyanopyridine-3-carboximidate

butyl N-cyanopyridine-3-carboximidate (PubChem CID 10375608) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is butyl N-cyanopyridine-3-carboximidate.

Molecular Properties

Compound Namebutyl N-cyanopyridine-3-carboximidate
PubChem CID10375608
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Namebutyl N-cyanopyridine-3-carboximidate
SMILESCCCCO/C(=N\C#N)c1cccnc1
InChIInChI=1S/C11H13N3O/c1-2-3-7-15-11(14-9-12)10-5-4-6-13-8-10/h4-6,8H,2-3,7H2,1H3/b14-11-
InChIKeyZXQCETMNEXWPJH-KAMYIIQDSA-N
XLogP2.13
TPSA58.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

heptyl pyridine-3-carboxylate
CID 531638
butyl 2-imino-2-pyridin-3-ylacetate
CID 139939287
dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate
CID 102008253
2-[methoxy(pyridin-3-yl)methylidene]propanedinitrile
CID 22308718
propyl 5-(benzylamino)-N-cyanopyridine-3-carboximidate
CID 10334633
butyl N-(pyridine-3-carboximidoyl)carbamate
CID 173285765
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
1-pyridin-3-ylpentan-1-one
CID 12648543
3-[1-(4-butoxyphenyl)prop-1-en-2-yl]pyridine
CID 139780821
propyl pyridine-3-carboximidate
CID 11819373
butyl 2-hydroxy-6-methyl-4-oxo-3-(pyridine-3-carbothioyliminomethyl)hepta-2,5-dienoate
CID 135530389
dodec-9-ynyl pyridine-3-carboxylate
CID 531745

Frequently Asked Questions

What is the IUPAC name of butyl N-cyanopyridine-3-carboximidate?
The IUPAC name of butyl N-cyanopyridine-3-carboximidate (CID 10375608) is butyl N-cyanopyridine-3-carboximidate.
What is the SMILES notation for butyl N-cyanopyridine-3-carboximidate?
The canonical SMILES for butyl N-cyanopyridine-3-carboximidate is CCCCO/C(=N\C#N)c1cccnc1.
What is the InChIKey of butyl N-cyanopyridine-3-carboximidate?
The InChIKey is ZXQCETMNEXWPJH-KAMYIIQDSA-N. The full InChI is InChI=1S/C11H13N3O/c1-2-3-7-15-11(14-9-12)10-5-4-6-13-8-10/h4-6,8H,2-3,7H2,1H3/b14-11-.
What are the key properties of butyl N-cyanopyridine-3-carboximidate?
butyl N-cyanopyridine-3-carboximidate has a molecular weight of 203.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-cyanopyridine-3-carboximidate is sourced from PubChem (CID 10375608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).