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

C8H8N8O3 — CID 10106840

IUPAC2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N/N=C/c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C8H8N8O3/c9-6-12-7(10)14-8(13-6)15-11-3-4-1-2-5(19-4)16(17)18/h1-3H,(H5,9,10,12,13,14,15)/b11-3+
InChIKeyNCMDZJCVHMEBIA-QDEBKDIKSA-N
MW264.21 g/mol
LogP-0.02
Rot. Bonds4

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

2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine (PubChem CID 10106840) has the molecular formula C8H8N8O3 and a molecular weight of 264.21 g/mol. Its IUPAC name is 2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
PubChem CID10106840
Molecular FormulaC8H8N8O3
Molecular Weight264.21 g/mol
Exact Mass264.07
IUPAC Name2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N/N=C/c2ccc([N+](=O)[O-])o2)n1
InChIInChI=1S/C8H8N8O3/c9-6-12-7(10)14-8(13-6)15-11-3-4-1-2-5(19-4)16(17)18/h1-3H,(H5,9,10,12,13,14,15)/b11-3+
InChIKeyNCMDZJCVHMEBIA-QDEBKDIKSA-N
XLogP-0.02
TPSA171.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 5-0.02
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 2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine (CID 10106840) is 2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine is Nc1nc(N)nc(N/N=C/c2ccc([N+](=O)[O-])o2)n1.
What is the InChIKey of 2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is NCMDZJCVHMEBIA-QDEBKDIKSA-N. The full InChI is InChI=1S/C8H8N8O3/c9-6-12-7(10)14-8(13-6)15-11-3-4-1-2-5(19-4)16(17)18/h1-3H,(H5,9,10,12,13,14,15)/b11-3+.
What are the key properties of 2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 264.21 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10106840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).