2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one

C13H19NO6 — CID 157343529

IUPAC2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one
SMILESCC(C)(C1CCOC(=O)C1)[N+](=O)[O-].O=C1C=CCCO1
InChIInChI=1S/C8H13NO4.C5H6O2/c1-8(2,9(11)12)6-3-4-13-7(10)5-6;6-5-3-1-2-4-7-5/h6H,3-5H2,1-2H3;1,3H,2,4H2
InChIKeyBGRJHBFXRJSMNE-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.48
Rot. Bonds2

About 2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one

2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one (PubChem CID 157343529) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one.

Molecular Properties

Compound Name2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one
PubChem CID157343529
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one
SMILESCC(C)(C1CCOC(=O)C1)[N+](=O)[O-].O=C1C=CCCO1
InChIInChI=1S/C8H13NO4.C5H6O2/c1-8(2,9(11)12)6-3-4-13-7(10)5-6;6-5-3-1-2-4-7-5/h6H,3-5H2,1-2H3;1,3H,2,4H2
InChIKeyBGRJHBFXRJSMNE-UHFFFAOYSA-N
XLogP1.48
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-(2-Methyl-2-nitropropyl)-2,3-dihydropyran-6-one
CID 163422600
ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-4-nitrocyclopentene-1-carboxylate
CID 102052614
ethyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-4-nitro-5-propan-2-ylcyclopentene-1-carboxylate
CID 102052617

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one?
The IUPAC name of 2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one (CID 157343529) is 2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one.
What is the SMILES notation for 2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one?
The canonical SMILES for 2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one is CC(C)(C1CCOC(=O)C1)[N+](=O)[O-].O=C1C=CCCO1.
What is the InChIKey of 2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one?
The InChIKey is BGRJHBFXRJSMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4.C5H6O2/c1-8(2,9(11)12)6-3-4-13-7(10)5-6;6-5-3-1-2-4-7-5/h6H,3-5H2,1-2H3;1,3H,2,4H2.
What are the key properties of 2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one?
2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one has a molecular weight of 285.30 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydropyran-6-one;4-(2-nitropropan-2-yl)oxan-2-one is sourced from PubChem (CID 157343529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).