ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate

C16H15NO7 — CID 54587559

IUPACethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
SMILESCCOC(=O)C12C(=O)OCC=C1COC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO7/c1-2-22-14(18)16-11(7-8-23-15(16)19)9-24-13(16)10-3-5-12(6-4-10)17(20)21/h3-7,13H,2,8-9H2,1H3
InChIKeyCJUQERNPJYQMPE-UHFFFAOYSA-N
MW333.30 g/mol
LogP1.70
Rot. Bonds4

About ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate

ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate (PubChem CID 54587559) has the molecular formula C16H15NO7 and a molecular weight of 333.30 g/mol. Its IUPAC name is ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
PubChem CID54587559
Molecular FormulaC16H15NO7
Molecular Weight333.30 g/mol
Exact Mass333.08
IUPAC Nameethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
SMILESCCOC(=O)C12C(=O)OCC=C1COC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO7/c1-2-22-14(18)16-11(7-8-23-15(16)19)9-24-13(16)10-3-5-12(6-4-10)17(20)21/h3-7,13H,2,8-9H2,1H3
InChIKeyCJUQERNPJYQMPE-UHFFFAOYSA-N
XLogP1.70
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

2H-Pyran-2,4(3H)-dione, dihydro-3,3,5,5-tetramethyl-6-(4-nitrophenyl)-
CID 550685
3,3,5-Trimethyl-6-(4-nitrophenyl)oxane-2,4-dione
CID 2905521
5-Ethyl-3,3-dimethyl-6-(4-nitro-phenyl)-dihydro-pyran-2,4-dione
CID 3142960
4,4-Dimethyl-1-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-3,5-dione
CID 2927408
(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(4-nitrophenyl)-2H-furan-5-one
CID 122662637
Methyl 2-(hydroxy(4-nitrophenyl)methyl)acrylate
CID 11368377
Propyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 54772042
4,4-Dimethyl-3-(3-nitrophenyl)-2-oxaspiro[5.5]undecane-1,5-dione
CID 2904447
Ethyl 2-[hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 10729402
Methyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 11818294
4-Acetyl-5-(3-nitrophenyl)oxolan-2-one
CID 3068265
2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-(o-nitrophenyl)-, (E)-
CID 21789876

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The IUPAC name of ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate (CID 54587559) is ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate.
What is the SMILES notation for ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The canonical SMILES for ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate is CCOC(=O)C12C(=O)OCC=C1COC2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The InChIKey is CJUQERNPJYQMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7/c1-2-22-14(18)16-11(7-8-23-15(16)19)9-24-13(16)10-3-5-12(6-4-10)17(20)21/h3-7,13H,2,8-9H2,1H3.
What are the key properties of ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate has a molecular weight of 333.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-nitrophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate is sourced from PubChem (CID 54587559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).