1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione

C10H6FN3O5 — CID 107335736

IUPAC1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(c2cc(F)cc([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C10H6FN3O5/c11-5-1-6(3-7(2-5)14(18)19)13-9(16)4-8(15)12-10(13)17/h1-3H,4H2,(H,12,15,17)
InChIKeyAJGLKZKHKNBFNP-UHFFFAOYSA-N
MW267.17 g/mol
LogP0.71
Rot. Bonds2

About 1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione

1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 107335736) has the molecular formula C10H6FN3O5 and a molecular weight of 267.17 g/mol. Its IUPAC name is 1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID107335736
Molecular FormulaC10H6FN3O5
Molecular Weight267.17 g/mol
Exact Mass267.03
IUPAC Name1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(c2cc(F)cc([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C10H6FN3O5/c11-5-1-6(3-7(2-5)14(18)19)13-9(16)4-8(15)12-10(13)17/h1-3H,4H2,(H,12,15,17)
InChIKeyAJGLKZKHKNBFNP-UHFFFAOYSA-N
XLogP0.71
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluoro-5-nitrophenyl)piperazine-2,6-dione
CID 80748576
1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 66605218
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
4-(3-fluoro-5-nitrophenyl)-2,2,6,6-tetramethylmorpholine
CID 102745011
1-(3-fluoro-5-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115093
1-(3-fluoro-5-nitrophenyl)-2,2-dimethylpyrrolidine
CID 80748110
4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine
CID 80753340
3-(3-fluoro-5-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314555
4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine
CID 80751861
4-(3-fluoro-5-nitrophenyl)-1,4-thiazepane 1,1-dioxide
CID 114083623
(3R)-1-(3-fluoro-5-nitrophenyl)piperidin-3-amine
CID 102986457
2-[1-(3-fluoro-5-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658097

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 107335736) is 1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(c2cc(F)cc([N+](=O)[O-])c2)C(=O)N1.
What is the InChIKey of 1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is AJGLKZKHKNBFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FN3O5/c11-5-1-6(3-7(2-5)14(18)19)13-9(16)4-8(15)12-10(13)17/h1-3H,4H2,(H,12,15,17).
What are the key properties of 1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione?
1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 267.17 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 107335736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).