2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine

C9H9IN6 — CID 168601531

IUPAC2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine
SMILESN#Cc1ccc(/N=C(\N)N=C(N)N)c(I)c1
InChIInChI=1S/C9H9IN6/c10-6-3-5(4-11)1-2-7(6)15-9(14)16-8(12)13/h1-3H,(H6,12,13,14,15,16)
InChIKeyOAXOBOOYBRDIPQ-UHFFFAOYSA-N
MW328.12 g/mol
LogP0.38
Rot. Bonds1

About 2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine

2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168601531) has the molecular formula C9H9IN6 and a molecular weight of 328.12 g/mol. Its IUPAC name is 2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine
PubChem CID168601531
Molecular FormulaC9H9IN6
Molecular Weight328.12 g/mol
Exact Mass327.99
IUPAC Name2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine
SMILESN#Cc1ccc(/N=C(\N)N=C(N)N)c(I)c1
InChIInChI=1S/C9H9IN6/c10-6-3-5(4-11)1-2-7(6)15-9(14)16-8(12)13/h1-3H,(H6,12,13,14,15,16)
InChIKeyOAXOBOOYBRDIPQ-UHFFFAOYSA-N
XLogP0.38
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine (CID 168601531) is 2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine is N#Cc1ccc(/N=C(\N)N=C(N)N)c(I)c1.
What is the InChIKey of 2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is OAXOBOOYBRDIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN6/c10-6-3-5(4-11)1-2-7(6)15-9(14)16-8(12)13/h1-3H,(H6,12,13,14,15,16).
What are the key properties of 2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine?
2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 328.12 g/mol, XLogP of 0.38, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168601531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).