1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine

C11H15N5O2 — CID 168602880

IUPAC1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine
SMILESCc1cc2c(cc1/N=C(\N)N=C(N)N)OCCO2
InChIInChI=1S/C11H15N5O2/c1-6-4-8-9(18-3-2-17-8)5-7(6)15-11(14)16-10(12)13/h4-5H,2-3H2,1H3,(H6,12,13,14,15,16)
InChIKeyZEGFVBRIIMHNCF-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.01
Rot. Bonds1

About 1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine

1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine (PubChem CID 168602880) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine
PubChem CID168602880
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine
SMILESCc1cc2c(cc1/N=C(\N)N=C(N)N)OCCO2
InChIInChI=1S/C11H15N5O2/c1-6-4-8-9(18-3-2-17-8)5-7(6)15-11(14)16-10(12)13/h4-5H,2-3H2,1H3,(H6,12,13,14,15,16)
InChIKeyZEGFVBRIIMHNCF-UHFFFAOYSA-N
XLogP-0.01
TPSA121.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.01
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 1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine (CID 168602880) is 1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine is Cc1cc2c(cc1/N=C(\N)N=C(N)N)OCCO2.
What is the InChIKey of 1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine?
The InChIKey is ZEGFVBRIIMHNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-6-4-8-9(18-3-2-17-8)5-7(6)15-11(14)16-10(12)13/h4-5H,2-3H2,1H3,(H6,12,13,14,15,16).
What are the key properties of 1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine?
1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine has a molecular weight of 249.27 g/mol, XLogP of -0.01, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine is sourced from PubChem (CID 168602880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).