5-(2-nitrophenyl)-2,3-dihydropyran-6-one

C11H9NO4 — CID 121219341

IUPAC5-(2-nitrophenyl)-2,3-dihydropyran-6-one
SMILESO=C1OCCC=C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H9NO4/c13-11-9(5-3-7-16-11)8-4-1-2-6-10(8)12(14)15/h1-2,4-6H,3,7H2
InChIKeyBCOPYFQRIAJPDR-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.93
Rot. Bonds2

About 5-(2-nitrophenyl)-2,3-dihydropyran-6-one

5-(2-nitrophenyl)-2,3-dihydropyran-6-one (PubChem CID 121219341) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 5-(2-nitrophenyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-(2-nitrophenyl)-2,3-dihydropyran-6-one
PubChem CID121219341
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name5-(2-nitrophenyl)-2,3-dihydropyran-6-one
SMILESO=C1OCCC=C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H9NO4/c13-11-9(5-3-7-16-11)8-4-1-2-6-10(8)12(14)15/h1-2,4-6H,3,7H2
InChIKeyBCOPYFQRIAJPDR-UHFFFAOYSA-N
XLogP1.93
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.93
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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Related Compounds

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CID 11195603
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1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene
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CID 87092823
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
(3S)-3-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
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7-methyl-3-(2-nitrophenyl)chromen-4-one
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3-(4-fluorophenyl)-4-(2-nitrophenyl)-2H-furan-5-one
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CID 158959684

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitrophenyl)-2,3-dihydropyran-6-one?
The IUPAC name of 5-(2-nitrophenyl)-2,3-dihydropyran-6-one (CID 121219341) is 5-(2-nitrophenyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-(2-nitrophenyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 5-(2-nitrophenyl)-2,3-dihydropyran-6-one is O=C1OCCC=C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-nitrophenyl)-2,3-dihydropyran-6-one?
The InChIKey is BCOPYFQRIAJPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-11-9(5-3-7-16-11)8-4-1-2-6-10(8)12(14)15/h1-2,4-6H,3,7H2.
What are the key properties of 5-(2-nitrophenyl)-2,3-dihydropyran-6-one?
5-(2-nitrophenyl)-2,3-dihydropyran-6-one has a molecular weight of 219.20 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitrophenyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 121219341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).