1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one

C14H12N2O5 — CID 80611466

IUPAC1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one
SMILESCOc1ccccc1C(=O)Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O5/c1-21-14-5-3-2-4-10(14)13(18)9-15-7-6-12(17)11(8-15)16(19)20/h2-8H,9H2,1H3
InChIKeySXMRRGPFOXMHDD-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.65
Rot. Bonds5

About 1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one

1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one (PubChem CID 80611466) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one
PubChem CID80611466
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one
SMILESCOc1ccccc1C(=O)Cn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O5/c1-21-14-5-3-2-4-10(14)13(18)9-15-7-6-12(17)11(8-15)16(19)20/h2-8H,9H2,1H3
InChIKeySXMRRGPFOXMHDD-UHFFFAOYSA-N
XLogP1.65
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.65
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-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one (CID 80611466) is 1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one is COc1ccccc1C(=O)Cn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one?
The InChIKey is SXMRRGPFOXMHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-21-14-5-3-2-4-10(14)13(18)9-15-7-6-12(17)11(8-15)16(19)20/h2-8H,9H2,1H3.
What are the key properties of 1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one?
1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one has a molecular weight of 288.26 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-nitropyridin-4-one is sourced from PubChem (CID 80611466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).