5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione

C17H14N2O5 — CID 118944478

IUPAC5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione
SMILESCC1=CN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)CC1=O
InChIInChI=1S/C17H14N2O5/c1-11-9-18(17(21)8-15(11)20)10-12-6-7-16(24-12)13-4-2-3-5-14(13)19(22)23/h2-7,9H,8,10H2,1H3
InChIKeyYUQYLUXAPKCUPP-UHFFFAOYSA-N
MW326.31 g/mol
LogP3.06
Rot. Bonds4

About 5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione

5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione (PubChem CID 118944478) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione
PubChem CID118944478
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione
SMILESCC1=CN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)CC1=O
InChIInChI=1S/C17H14N2O5/c1-11-9-18(17(21)8-15(11)20)10-12-6-7-16(24-12)13-4-2-3-5-14(13)19(22)23/h2-7,9H,8,10H2,1H3
InChIKeyYUQYLUXAPKCUPP-UHFFFAOYSA-N
XLogP3.06
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione?
The IUPAC name of 5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione (CID 118944478) is 5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione?
The canonical SMILES for 5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione is CC1=CN(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)CC1=O.
What is the InChIKey of 5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione?
The InChIKey is YUQYLUXAPKCUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-11-9-18(17(21)8-15(11)20)10-12-6-7-16(24-12)13-4-2-3-5-14(13)19(22)23/h2-7,9H,8,10H2,1H3.
What are the key properties of 5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione?
5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione has a molecular weight of 326.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione is sourced from PubChem (CID 118944478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).