1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine

C11H16N6 — CID 168605115

IUPAC1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine
SMILESCN1Cc2ccc(/N=C(\N)N=C(N)N)cc2C1
InChIInChI=1S/C11H16N6/c1-17-5-7-2-3-9(4-8(7)6-17)15-11(14)16-10(12)13/h2-4H,5-6H2,1H3,(H6,12,13,14,15,16)
InChIKeyXWLWWGCIISEQFN-UHFFFAOYSA-N
MW232.29 g/mol
LogP-0.15
Rot. Bonds1

About 1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine

1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine (PubChem CID 168605115) has the molecular formula C11H16N6 and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine
PubChem CID168605115
Molecular FormulaC11H16N6
Molecular Weight232.29 g/mol
Exact Mass232.14
IUPAC Name1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine
SMILESCN1Cc2ccc(/N=C(\N)N=C(N)N)cc2C1
InChIInChI=1S/C11H16N6/c1-17-5-7-2-3-9(4-8(7)6-17)15-11(14)16-10(12)13/h2-4H,5-6H2,1H3,(H6,12,13,14,15,16)
InChIKeyXWLWWGCIISEQFN-UHFFFAOYSA-N
XLogP-0.15
TPSA106.02 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 5-0.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine (CID 168605115) is 1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine is CN1Cc2ccc(/N=C(\N)N=C(N)N)cc2C1.
What is the InChIKey of 1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine?
The InChIKey is XWLWWGCIISEQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6/c1-17-5-7-2-3-9(4-8(7)6-17)15-11(14)16-10(12)13/h2-4H,5-6H2,1H3,(H6,12,13,14,15,16).
What are the key properties of 1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine?
1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine has a molecular weight of 232.29 g/mol, XLogP of -0.15, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(2-methyl-1,3-dihydroisoindol-5-yl)guanidine is sourced from PubChem (CID 168605115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).