(2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one

C13H11NO4 — CID 91982731

IUPAC(2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one
SMILESO=C1C=CC[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C13H11NO4/c15-13-3-1-2-12(18-13)9-6-10-4-7-11(8-5-10)14(16)17/h1,3-9,12H,2H2/b9-6+/t12-/m0/s1
InChIKeyUANUUUGGDKRWDE-LZGFCCKTSA-N
MW245.23 g/mol
LogP2.48
Rot. Bonds3

About (2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one

(2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one (PubChem CID 91982731) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is (2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one
PubChem CID91982731
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name(2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one
SMILESO=C1C=CC[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C13H11NO4/c15-13-3-1-2-12(18-13)9-6-10-4-7-11(8-5-10)14(16)17/h1,3-9,12H,2H2/b9-6+/t12-/m0/s1
InChIKeyUANUUUGGDKRWDE-LZGFCCKTSA-N
XLogP2.48
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one (CID 91982731) is (2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one is O=C1C=CC[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of (2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one?
The InChIKey is UANUUUGGDKRWDE-LZGFCCKTSA-N. The full InChI is InChI=1S/C13H11NO4/c15-13-3-1-2-12(18-13)9-6-10-4-7-11(8-5-10)14(16)17/h1,3-9,12H,2H2/b9-6+/t12-/m0/s1.
What are the key properties of (2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one?
(2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one has a molecular weight of 245.23 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-2-(4-nitrophenyl)ethenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 91982731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).