1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine

C12H14N6O2 — CID 168604194

IUPAC1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H14N6O2/c13-11(14)17-12(15)16-7-1-3-8(4-2-7)18-9(19)5-6-10(18)20/h1-4H,5-6H2,(H6,13,14,15,16,17)
InChIKeyGYBSHSRFOPRJOE-UHFFFAOYSA-N
MW274.28 g/mol
LogP-0.44
Rot. Bonds2

About 1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine

1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine (PubChem CID 168604194) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine
PubChem CID168604194
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H14N6O2/c13-11(14)17-12(15)16-7-1-3-8(4-2-7)18-9(19)5-6-10(18)20/h1-4H,5-6H2,(H6,13,14,15,16,17)
InChIKeyGYBSHSRFOPRJOE-UHFFFAOYSA-N
XLogP-0.44
TPSA140.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine (CID 168604194) is 1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine is NC(N)=N/C(N)=N/c1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine?
The InChIKey is GYBSHSRFOPRJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c13-11(14)17-12(15)16-7-1-3-8(4-2-7)18-9(19)5-6-10(18)20/h1-4H,5-6H2,(H6,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine?
1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine has a molecular weight of 274.28 g/mol, XLogP of -0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine is sourced from PubChem (CID 168604194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).