methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate

C16H12N2O6 — CID 3049240

IUPACmethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc2c(c1-c1cccc([N+](=O)[O-])c1)C(=O)OC2
InChIInChI=1S/C16H12N2O6/c1-8-12(15(19)23-2)13(14-11(17-8)7-24-16(14)20)9-4-3-5-10(6-9)18(21)22/h3-6H,7H2,1-2H3
InChIKeyUNUPIHCTFMPTBT-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.42
Rot. Bonds3

About methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate

methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 3049240) has the molecular formula C16H12N2O6 and a molecular weight of 328.28 g/mol. Its IUPAC name is methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate
PubChem CID3049240
Molecular FormulaC16H12N2O6
Molecular Weight328.28 g/mol
Exact Mass328.07
IUPAC Namemethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc2c(c1-c1cccc([N+](=O)[O-])c1)C(=O)OC2
InChIInChI=1S/C16H12N2O6/c1-8-12(15(19)23-2)13(14-11(17-8)7-24-16(14)20)9-4-3-5-10(6-9)18(21)22/h3-6H,7H2,1-2H3
InChIKeyUNUPIHCTFMPTBT-UHFFFAOYSA-N
XLogP2.42
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate (CID 3049240) is methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate is COC(=O)c1c(C)nc2c(c1-c1cccc([N+](=O)[O-])c1)C(=O)OC2.
What is the InChIKey of methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate?
The InChIKey is UNUPIHCTFMPTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6/c1-8-12(15(19)23-2)13(14-11(17-8)7-24-16(14)20)9-4-3-5-10(6-9)18(21)22/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate?
methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 328.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(3-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 3049240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).