7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one

C14H13NO5 — CID 137352979

IUPAC7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one
SMILESCC12OCCCC1=C(c1ccc([N+](=O)[O-])cc1)C(=O)O2
InChIInChI=1S/C14H13NO5/c1-14-11(3-2-8-19-14)12(13(16)20-14)9-4-6-10(7-5-9)15(17)18/h4-7H,2-3,8H2,1H3
InChIKeyGQVBILJKGZRUHO-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.43
Rot. Bonds2

About 7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one

7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one (PubChem CID 137352979) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one.

Molecular Properties

Compound Name7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one
PubChem CID137352979
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one
SMILESCC12OCCCC1=C(c1ccc([N+](=O)[O-])cc1)C(=O)O2
InChIInChI=1S/C14H13NO5/c1-14-11(3-2-8-19-14)12(13(16)20-14)9-4-6-10(7-5-9)15(17)18/h4-7H,2-3,8H2,1H3
InChIKeyGQVBILJKGZRUHO-UHFFFAOYSA-N
XLogP2.43
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione
CID 86081138
2,4-dimethyl-2-(4-nitrophenyl)-1,3-dioxane
CID 12982692
4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 154714925
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
2-methyl-2-(4-nitrophenyl)-1,3-oxazinane
CID 10398625
3-(4-ethylphenyl)-4-(4-nitrophenyl)-2H-furan-5-one
CID 2416592
2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate
CID 155933498
(1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
CID 11121210
3-(4-nitrophenyl)-2H-furan-5-one
CID 13029246
(1R,5R)-5-methyl-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one
CID 11111686
7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione
CID 141461953

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one?
The IUPAC name of 7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one (CID 137352979) is 7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one.
What is the SMILES notation for 7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one?
The canonical SMILES for 7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one is CC12OCCCC1=C(c1ccc([N+](=O)[O-])cc1)C(=O)O2.
What is the InChIKey of 7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one?
The InChIKey is GQVBILJKGZRUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-14-11(3-2-8-19-14)12(13(16)20-14)9-4-6-10(7-5-9)15(17)18/h4-7H,2-3,8H2,1H3.
What are the key properties of 7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one?
7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one has a molecular weight of 275.26 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one is sourced from PubChem (CID 137352979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).