1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione

C9H8N4O4 — CID 166553476

IUPAC1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2ccc([N+](=O)[O-])cn2)C(=O)N1
InChIInChI=1S/C9H8N4O4/c14-8-3-4-12(9(15)11-8)7-2-1-6(5-10-7)13(16)17/h1-2,5H,3-4H2,(H,11,14,15)
InChIKeyKEQSFNKETGKNCE-UHFFFAOYSA-N
MW236.19 g/mol
LogP0.44
Rot. Bonds2

About 1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione

1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione (PubChem CID 166553476) has the molecular formula C9H8N4O4 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione
PubChem CID166553476
Molecular FormulaC9H8N4O4
Molecular Weight236.19 g/mol
Exact Mass236.05
IUPAC Name1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2ccc([N+](=O)[O-])cn2)C(=O)N1
InChIInChI=1S/C9H8N4O4/c14-8-3-4-12(9(15)11-8)7-2-1-6(5-10-7)13(16)17/h1-2,5H,3-4H2,(H,11,14,15)
InChIKeyKEQSFNKETGKNCE-UHFFFAOYSA-N
XLogP0.44
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-nitro-2-pyridinyl)-1,3-thiazolidin-2-one
CID 53396679
5-nitro-2-pyrazolidin-1-ylpyridine
CID 130927658
3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane
CID 71302762
3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 63147135
4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane
CID 133323311
1-[5-[4-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]-1,3-diazinane-2,4-dione
CID 178116601
1-[5-[4-(2,2-dimethylpropyl)piperidin-1-yl]-2-pyridinyl]-1,3-diazinane-2,4-dione
CID 178116740
1-(5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715540
2,2-difluoro-7-(5-nitro-2-pyridinyl)-7-azaspiro[3.5]nonane
CID 118275346
3-(5-nitro-2-pyridinyl)-3-azabicyclo[3.2.0]heptane
CID 66907896
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione (CID 166553476) is 1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione is O=C1CCN(c2ccc([N+](=O)[O-])cn2)C(=O)N1.
What is the InChIKey of 1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione?
The InChIKey is KEQSFNKETGKNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4/c14-8-3-4-12(9(15)11-8)7-2-1-6(5-10-7)13(16)17/h1-2,5H,3-4H2,(H,11,14,15).
What are the key properties of 1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione?
1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione has a molecular weight of 236.19 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2-pyridinyl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 166553476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).