2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate

C11H6N3O6- — CID 7065148

IUPAC2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate
SMILESO=C1NC(=O)C(=Cc2cccc([N+](=O)[O-])c2[O-])C(=O)N1
InChIInChI=1S/C11H7N3O6/c15-8-5(2-1-3-7(8)14(19)20)4-6-9(16)12-11(18)13-10(6)17/h1-4,15H,(H2,12,13,16,17,18)/p-1
InChIKeyAQJBPFFHRKLHMC-UHFFFAOYSA-M
MW276.18 g/mol
LogP-0.58
Rot. Bonds2

About 2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate

2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate (PubChem CID 7065148) has the molecular formula C11H6N3O6- and a molecular weight of 276.18 g/mol. Its IUPAC name is 2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate.

Molecular Properties

Compound Name2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate
PubChem CID7065148
Molecular FormulaC11H6N3O6-
Molecular Weight276.18 g/mol
Exact Mass276.03
IUPAC Name2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate
SMILESO=C1NC(=O)C(=Cc2cccc([N+](=O)[O-])c2[O-])C(=O)N1
InChIInChI=1S/C11H7N3O6/c15-8-5(2-1-3-7(8)14(19)20)4-6-9(16)12-11(18)13-10(6)17/h1-4,15H,(H2,12,13,16,17,18)/p-1
InChIKeyAQJBPFFHRKLHMC-UHFFFAOYSA-M
XLogP-0.58
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate?
The IUPAC name of 2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate (CID 7065148) is 2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate.
What is the SMILES notation for 2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate?
The canonical SMILES for 2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate is O=C1NC(=O)C(=Cc2cccc([N+](=O)[O-])c2[O-])C(=O)N1.
What is the InChIKey of 2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate?
The InChIKey is AQJBPFFHRKLHMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7N3O6/c15-8-5(2-1-3-7(8)14(19)20)4-6-9(16)12-11(18)13-10(6)17/h1-4,15H,(H2,12,13,16,17,18)/p-1.
What are the key properties of 2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate?
2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate has a molecular weight of 276.18 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate is sourced from PubChem (CID 7065148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).