1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine

C11H14N6O — CID 168604405

IUPAC1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc2c(c1)CNC(=O)C2
InChIInChI=1S/C11H14N6O/c12-10(13)17-11(14)16-8-2-1-6-4-9(18)15-5-7(6)3-8/h1-3H,4-5H2,(H,15,18)(H6,12,13,14,16,17)
InChIKeyAATXROLRQSNOER-UHFFFAOYSA-N
MW246.27 g/mol
LogP-0.92
Rot. Bonds1

About 1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine

1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine (PubChem CID 168604405) has the molecular formula C11H14N6O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine
PubChem CID168604405
Molecular FormulaC11H14N6O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc2c(c1)CNC(=O)C2
InChIInChI=1S/C11H14N6O/c12-10(13)17-11(14)16-8-2-1-6-4-9(18)15-5-7(6)3-8/h1-3H,4-5H2,(H,15,18)(H6,12,13,14,16,17)
InChIKeyAATXROLRQSNOER-UHFFFAOYSA-N
XLogP-0.92
TPSA131.88 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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 1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine (CID 168604405) is 1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine is NC(N)=N/C(N)=N/c1ccc2c(c1)CNC(=O)C2.
What is the InChIKey of 1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine?
The InChIKey is AATXROLRQSNOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O/c12-10(13)17-11(14)16-8-2-1-6-4-9(18)15-5-7(6)3-8/h1-3H,4-5H2,(H,15,18)(H6,12,13,14,16,17).
What are the key properties of 1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine?
1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine has a molecular weight of 246.27 g/mol, XLogP of -0.92, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)guanidine is sourced from PubChem (CID 168604405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).