4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one

C11H10N2O4 — CID 116622628

IUPAC4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one
SMILESCc1ccn(Cc2ccc([N+](=O)[O-])o2)c(=O)c1
InChIInChI=1S/C11H10N2O4/c1-8-4-5-12(10(14)6-8)7-9-2-3-11(17-9)13(15)16/h2-6H,7H2,1H3
InChIKeyXOCVTXNDHTXLKN-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.71
Rot. Bonds3

About 4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one

4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one (PubChem CID 116622628) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one.

Molecular Properties

Compound Name4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one
PubChem CID116622628
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one
SMILESCc1ccn(Cc2ccc([N+](=O)[O-])o2)c(=O)c1
InChIInChI=1S/C11H10N2O4/c1-8-4-5-12(10(14)6-8)7-9-2-3-11(17-9)13(15)16/h2-6H,7H2,1H3
InChIKeyXOCVTXNDHTXLKN-UHFFFAOYSA-N
XLogP1.71
TPSA78.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one?
The IUPAC name of 4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one (CID 116622628) is 4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one.
What is the SMILES notation for 4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one?
The canonical SMILES for 4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one is Cc1ccn(Cc2ccc([N+](=O)[O-])o2)c(=O)c1.
What is the InChIKey of 4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one?
The InChIKey is XOCVTXNDHTXLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-8-4-5-12(10(14)6-8)7-9-2-3-11(17-9)13(15)16/h2-6H,7H2,1H3.
What are the key properties of 4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one?
4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one has a molecular weight of 234.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(5-nitrofuran-2-yl)methyl]pyridin-2-one is sourced from PubChem (CID 116622628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).