1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one

C11H8N2O5 — CID 62101804

IUPAC1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESO=C(Cn1cccc([N+](=O)[O-])c1=O)c1ccco1
InChIInChI=1S/C11H8N2O5/c14-9(10-4-2-6-18-10)7-12-5-1-3-8(11(12)15)13(16)17/h1-6H,7H2
InChIKeyZJMYXFRFEJTLGS-UHFFFAOYSA-N
MW248.19 g/mol
LogP1.23
Rot. Bonds4

About 1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one

1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one (PubChem CID 62101804) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
PubChem CID62101804
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESO=C(Cn1cccc([N+](=O)[O-])c1=O)c1ccco1
InChIInChI=1S/C11H8N2O5/c14-9(10-4-2-6-18-10)7-12-5-1-3-8(11(12)15)13(16)17/h1-6H,7H2
InChIKeyZJMYXFRFEJTLGS-UHFFFAOYSA-N
XLogP1.23
TPSA95.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The IUPAC name of 1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one (CID 62101804) is 1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one is O=C(Cn1cccc([N+](=O)[O-])c1=O)c1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The InChIKey is ZJMYXFRFEJTLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c14-9(10-4-2-6-18-10)7-12-5-1-3-8(11(12)15)13(16)17/h1-6H,7H2.
What are the key properties of 1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one has a molecular weight of 248.19 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-oxoethyl]-3-nitropyridin-2-one is sourced from PubChem (CID 62101804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).