1,3-dicyano-2-methylguanidine

C4H5N5 — CID 20806331

IUPAC1,3-dicyano-2-methylguanidine
SMILESCN=C(NC#N)NC#N
InChIInChI=1S/C4H5N5/c1-7-4(8-2-5)9-3-6/h1H3,(H2,7,8,9)
InChIKeyVQDRFTHIIYDGMZ-UHFFFAOYSA-N
MW123.12 g/mol
LogP-0.89
Rot. Bonds

About 1,3-dicyano-2-methylguanidine

1,3-dicyano-2-methylguanidine (PubChem CID 20806331) has the molecular formula C4H5N5 and a molecular weight of 123.12 g/mol. Its IUPAC name is 1,3-dicyano-2-methylguanidine.

Molecular Properties

Compound Name1,3-dicyano-2-methylguanidine
PubChem CID20806331
Molecular FormulaC4H5N5
Molecular Weight123.12 g/mol
Exact Mass123.05
IUPAC Name1,3-dicyano-2-methylguanidine
SMILESCN=C(NC#N)NC#N
InChIInChI=1S/C4H5N5/c1-7-4(8-2-5)9-3-6/h1H3,(H2,7,8,9)
InChIKeyVQDRFTHIIYDGMZ-UHFFFAOYSA-N
XLogP-0.89
TPSA84.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.12
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
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 1,3-dicyano-2-methylguanidine?
The IUPAC name of 1,3-dicyano-2-methylguanidine (CID 20806331) is 1,3-dicyano-2-methylguanidine.
What is the SMILES notation for 1,3-dicyano-2-methylguanidine?
The canonical SMILES for 1,3-dicyano-2-methylguanidine is CN=C(NC#N)NC#N.
What is the InChIKey of 1,3-dicyano-2-methylguanidine?
The InChIKey is VQDRFTHIIYDGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N5/c1-7-4(8-2-5)9-3-6/h1H3,(H2,7,8,9).
What are the key properties of 1,3-dicyano-2-methylguanidine?
1,3-dicyano-2-methylguanidine has a molecular weight of 123.12 g/mol, XLogP of -0.89, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyano-2-methylguanidine is sourced from PubChem (CID 20806331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).