N'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide

C9H9ClN4 — CID 11344811

IUPACN'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide
SMILESC/C(=N\Cc1ccc(Cl)nc1)NC#N
InChIInChI=1S/C9H9ClN4/c1-7(14-6-11)12-4-8-2-3-9(10)13-5-8/h2-3,5H,4H2,1H3,(H,12,14)
InChIKeyAYEAUPRZTZWBBF-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.72
Rot. Bonds2

About N'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide

N'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide (PubChem CID 11344811) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is N'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide.

Molecular Properties

Compound NameN'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide
PubChem CID11344811
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC NameN'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide
SMILESC/C(=N\Cc1ccc(Cl)nc1)NC#N
InChIInChI=1S/C9H9ClN4/c1-7(14-6-11)12-4-8-2-3-9(10)13-5-8/h2-3,5H,4H2,1H3,(H,12,14)
InChIKeyAYEAUPRZTZWBBF-UHFFFAOYSA-N
XLogP1.72
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide?
The IUPAC name of N'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide (CID 11344811) is N'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide.
What is the SMILES notation for N'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide?
The canonical SMILES for N'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide is C/C(=N\Cc1ccc(Cl)nc1)NC#N.
What is the InChIKey of N'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide?
The InChIKey is AYEAUPRZTZWBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c1-7(14-6-11)12-4-8-2-3-9(10)13-5-8/h2-3,5H,4H2,1H3,(H,12,14).
What are the key properties of N'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide?
N'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide has a molecular weight of 208.65 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6-chloro-3-pyridinyl)methyl]-N-cyanoethanimidamide is sourced from PubChem (CID 11344811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).