3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one

C10H11N3O4 — CID 616986

IUPAC3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one
SMILESO=C1CCNC(c2ccc([N+](=O)[O-])cc2)N1O
InChIInChI=1S/C10H11N3O4/c14-9-5-6-11-10(12(9)15)7-1-3-8(4-2-7)13(16)17/h1-4,10-11,15H,5-6H2
InChIKeyACVGTBJFUALLEA-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.80
Rot. Bonds2

About 3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one

3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one (PubChem CID 616986) has the molecular formula C10H11N3O4 and a molecular weight of 237.22 g/mol. Its IUPAC name is 3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one
PubChem CID616986
Molecular FormulaC10H11N3O4
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one
SMILESO=C1CCNC(c2ccc([N+](=O)[O-])cc2)N1O
InChIInChI=1S/C10H11N3O4/c14-9-5-6-11-10(12(9)15)7-1-3-8(4-2-7)13(16)17/h1-4,10-11,15H,5-6H2
InChIKeyACVGTBJFUALLEA-UHFFFAOYSA-N
XLogP0.80
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one?
The IUPAC name of 3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one (CID 616986) is 3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one.
What is the SMILES notation for 3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one?
The canonical SMILES for 3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one is O=C1CCNC(c2ccc([N+](=O)[O-])cc2)N1O.
What is the InChIKey of 3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one?
The InChIKey is ACVGTBJFUALLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c14-9-5-6-11-10(12(9)15)7-1-3-8(4-2-7)13(16)17/h1-4,10-11,15H,5-6H2.
What are the key properties of 3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one?
3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one has a molecular weight of 237.22 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one is sourced from PubChem (CID 616986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).