1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione

C15H15N3O5Se — CID 88611292

IUPAC1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione
SMILESC[C@H]1CC[C@@H](n2cc([Se]c3ccccc3[N+](=O)[O-])c(=O)[nH]c2=O)O1
InChIInChI=1S/C15H15N3O5Se/c1-9-6-7-13(23-9)17-8-12(14(19)16-15(17)20)24-11-5-3-2-4-10(11)18(21)22/h2-5,8-9,13H,6-7H2,1H3,(H,16,19,20)/t9-,13-/m0/s1
InChIKeyQLQJKWFWMJVRSK-ZANVPECISA-N
MW396.26 g/mol
LogP-0.20
Rot. Bonds4

About 1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione

1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione (PubChem CID 88611292) has the molecular formula C15H15N3O5Se and a molecular weight of 396.26 g/mol. Its IUPAC name is 1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione
PubChem CID88611292
Molecular FormulaC15H15N3O5Se
Molecular Weight396.26 g/mol
Exact Mass397.02
IUPAC Name1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione
SMILESC[C@H]1CC[C@@H](n2cc([Se]c3ccccc3[N+](=O)[O-])c(=O)[nH]c2=O)O1
InChIInChI=1S/C15H15N3O5Se/c1-9-6-7-13(23-9)17-8-12(14(19)16-15(17)20)24-11-5-3-2-4-10(11)18(21)22/h2-5,8-9,13H,6-7H2,1H3,(H,16,19,20)/t9-,13-/m0/s1
InChIKeyQLQJKWFWMJVRSK-ZANVPECISA-N
XLogP-0.20
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione (CID 88611292) is 1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione is C[C@H]1CC[C@@H](n2cc([Se]c3ccccc3[N+](=O)[O-])c(=O)[nH]c2=O)O1.
What is the InChIKey of 1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione?
The InChIKey is QLQJKWFWMJVRSK-ZANVPECISA-N. The full InChI is InChI=1S/C15H15N3O5Se/c1-9-6-7-13(23-9)17-8-12(14(19)16-15(17)20)24-11-5-3-2-4-10(11)18(21)22/h2-5,8-9,13H,6-7H2,1H3,(H,16,19,20)/t9-,13-/m0/s1.
What are the key properties of 1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione?
1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione has a molecular weight of 396.26 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-5-methyloxolan-2-yl]-5-(2-nitrophenyl)selanylpyrimidine-2,4-dione is sourced from PubChem (CID 88611292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).