2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine

C10H12N6O — CID 168604167

IUPAC2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine
SMILESN#CCOc1cccc(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C10H12N6O/c11-4-5-17-8-3-1-2-7(6-8)15-10(14)16-9(12)13/h1-3,6H,5H2,(H6,12,13,14,15,16)
InChIKeyXYKILTLFHDAYCB-UHFFFAOYSA-N
MW232.25 g/mol
LogP-0.19
Rot. Bonds3

About 2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine

2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168604167) has the molecular formula C10H12N6O and a molecular weight of 232.25 g/mol. Its IUPAC name is 2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168604167
Molecular FormulaC10H12N6O
Molecular Weight232.25 g/mol
Exact Mass232.11
IUPAC Name2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine
SMILESN#CCOc1cccc(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C10H12N6O/c11-4-5-17-8-3-1-2-7(6-8)15-10(14)16-9(12)13/h1-3,6H,5H2,(H6,12,13,14,15,16)
InChIKeyXYKILTLFHDAYCB-UHFFFAOYSA-N
XLogP-0.19
TPSA135.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 5-0.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine (CID 168604167) is 2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine is N#CCOc1cccc(/N=C(\N)N=C(N)N)c1.
What is the InChIKey of 2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is XYKILTLFHDAYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O/c11-4-5-17-8-3-1-2-7(6-8)15-10(14)16-9(12)13/h1-3,6H,5H2,(H6,12,13,14,15,16).
What are the key properties of 2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine?
2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 232.25 g/mol, XLogP of -0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168604167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).