N'-benzyl-N-cyanopyridine-3-carboximidamide

C14H12N4 — CID 10105525

IUPACN'-benzyl-N-cyanopyridine-3-carboximidamide
SMILESN#CN/C(=N\Cc1ccccc1)c1cccnc1
InChIInChI=1S/C14H12N4/c15-11-18-14(13-7-4-8-16-10-13)17-9-12-5-2-1-3-6-12/h1-8,10H,9H2,(H,17,18)
InChIKeyOBHDRHFNMLGVJJ-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.10
Rot. Bonds3

About N'-benzyl-N-cyanopyridine-3-carboximidamide

N'-benzyl-N-cyanopyridine-3-carboximidamide (PubChem CID 10105525) has the molecular formula C14H12N4 and a molecular weight of 236.28 g/mol. Its IUPAC name is N'-benzyl-N-cyanopyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-cyanopyridine-3-carboximidamide
PubChem CID10105525
Molecular FormulaC14H12N4
Molecular Weight236.28 g/mol
Exact Mass236.11
IUPAC NameN'-benzyl-N-cyanopyridine-3-carboximidamide
SMILESN#CN/C(=N\Cc1ccccc1)c1cccnc1
InChIInChI=1S/C14H12N4/c15-11-18-14(13-7-4-8-16-10-13)17-9-12-5-2-1-3-6-12/h1-8,10H,9H2,(H,17,18)
InChIKeyOBHDRHFNMLGVJJ-UHFFFAOYSA-N
XLogP2.10
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-cyanopyridine-3-carboximidamide?
The IUPAC name of N'-benzyl-N-cyanopyridine-3-carboximidamide (CID 10105525) is N'-benzyl-N-cyanopyridine-3-carboximidamide.
What is the SMILES notation for N'-benzyl-N-cyanopyridine-3-carboximidamide?
The canonical SMILES for N'-benzyl-N-cyanopyridine-3-carboximidamide is N#CN/C(=N\Cc1ccccc1)c1cccnc1.
What is the InChIKey of N'-benzyl-N-cyanopyridine-3-carboximidamide?
The InChIKey is OBHDRHFNMLGVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4/c15-11-18-14(13-7-4-8-16-10-13)17-9-12-5-2-1-3-6-12/h1-8,10H,9H2,(H,17,18).
What are the key properties of N'-benzyl-N-cyanopyridine-3-carboximidamide?
N'-benzyl-N-cyanopyridine-3-carboximidamide has a molecular weight of 236.28 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-cyanopyridine-3-carboximidamide is sourced from PubChem (CID 10105525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).