4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine

C9H10N8O3 — CID 11323405

IUPAC4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCNc1nc(N)nc(N/N=C/c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C9H10N8O3/c1-11-8-13-7(10)14-9(15-8)16-12-4-5-2-3-6(20-5)17(18)19/h2-4H,1H3,(H4,10,11,13,14,15,16)/b12-4+
InChIKeyBZCRJHJPWIIZIH-UUILKARUSA-N
MW278.23 g/mol
LogP0.44
Rot. Bonds5

About 4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine

4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine (PubChem CID 11323405) has the molecular formula C9H10N8O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
PubChem CID11323405
Molecular FormulaC9H10N8O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCNc1nc(N)nc(N/N=C/c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C9H10N8O3/c1-11-8-13-7(10)14-9(15-8)16-12-4-5-2-3-6(20-5)17(18)19/h2-4H,1H3,(H4,10,11,13,14,15,16)/b12-4+
InChIKeyBZCRJHJPWIIZIH-UUILKARUSA-N
XLogP0.44
TPSA157.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine (CID 11323405) is 4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine is CNc1nc(N)nc(N/N=C/c2ccc([N+](=O)[O-])o2)n1.
What is the InChIKey of 4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is BZCRJHJPWIIZIH-UUILKARUSA-N. The full InChI is InChI=1S/C9H10N8O3/c1-11-8-13-7(10)14-9(15-8)16-12-4-5-2-3-6(20-5)17(18)19/h2-4H,1H3,(H4,10,11,13,14,15,16)/b12-4+.
What are the key properties of 4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 278.23 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 11323405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).