1-cyano-2-(4-formylphenyl)guanidine

C9H8N4O — CID 88524343

IUPAC1-cyano-2-(4-formylphenyl)guanidine
SMILESN#CN/C(N)=N/c1ccc(C=O)cc1
InChIInChI=1S/C9H8N4O/c10-6-12-9(11)13-8-3-1-7(5-14)2-4-8/h1-5H,(H3,11,12,13)
InChIKeyPJCDEJCDQJZSQZ-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.52
Rot. Bonds2

About 1-cyano-2-(4-formylphenyl)guanidine

1-cyano-2-(4-formylphenyl)guanidine (PubChem CID 88524343) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 1-cyano-2-(4-formylphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-(4-formylphenyl)guanidine
PubChem CID88524343
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name1-cyano-2-(4-formylphenyl)guanidine
SMILESN#CN/C(N)=N/c1ccc(C=O)cc1
InChIInChI=1S/C9H8N4O/c10-6-12-9(11)13-8-3-1-7(5-14)2-4-8/h1-5H,(H3,11,12,13)
InChIKeyPJCDEJCDQJZSQZ-UHFFFAOYSA-N
XLogP0.52
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 1-cyano-2-(4-formylphenyl)guanidine?
The IUPAC name of 1-cyano-2-(4-formylphenyl)guanidine (CID 88524343) is 1-cyano-2-(4-formylphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-(4-formylphenyl)guanidine?
The canonical SMILES for 1-cyano-2-(4-formylphenyl)guanidine is N#CN/C(N)=N/c1ccc(C=O)cc1.
What is the InChIKey of 1-cyano-2-(4-formylphenyl)guanidine?
The InChIKey is PJCDEJCDQJZSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c10-6-12-9(11)13-8-3-1-7(5-14)2-4-8/h1-5H,(H3,11,12,13).
What are the key properties of 1-cyano-2-(4-formylphenyl)guanidine?
1-cyano-2-(4-formylphenyl)guanidine has a molecular weight of 188.19 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(4-formylphenyl)guanidine is sourced from PubChem (CID 88524343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).