2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide

C11H15N7 — CID 141469430

IUPAC2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide
SMILES[H]/N=C(\N)C1c2ccccc2CN1/C(N=C(N)N)=N/[H]
InChIInChI=1S/C11H15N7/c12-9(13)8-7-4-2-1-3-6(7)5-18(8)11(16)17-10(14)15/h1-4,8H,5H2,(H3,12,13)(H5,14,15,16,17)
InChIKeyBLAPYOLMBRCWHB-UHFFFAOYSA-N
MW245.29 g/mol
LogP-0.31
Rot. Bonds1

About 2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide

2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide (PubChem CID 141469430) has the molecular formula C11H15N7 and a molecular weight of 245.29 g/mol. Its IUPAC name is 2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide.

Molecular Properties

Compound Name2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide
PubChem CID141469430
Molecular FormulaC11H15N7
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide
SMILES[H]/N=C(\N)C1c2ccccc2CN1/C(N=C(N)N)=N/[H]
InChIInChI=1S/C11H15N7/c12-9(13)8-7-4-2-1-3-6(7)5-18(8)11(16)17-10(14)15/h1-4,8H,5H2,(H3,12,13)(H5,14,15,16,17)
InChIKeyBLAPYOLMBRCWHB-UHFFFAOYSA-N
XLogP-0.31
TPSA141.36 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
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 2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide?
The IUPAC name of 2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide (CID 141469430) is 2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide.
What is the SMILES notation for 2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide?
The canonical SMILES for 2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide is [H]/N=C(\N)C1c2ccccc2CN1/C(N=C(N)N)=N/[H].
What is the InChIKey of 2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide?
The InChIKey is BLAPYOLMBRCWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7/c12-9(13)8-7-4-2-1-3-6(7)5-18(8)11(16)17-10(14)15/h1-4,8H,5H2,(H3,12,13)(H5,14,15,16,17).
What are the key properties of 2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide?
2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide has a molecular weight of 245.29 g/mol, XLogP of -0.31, 1 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(diaminomethylidene)-1,3-dihydroisoindole-1,2-dicarboximidamide is sourced from PubChem (CID 141469430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).