3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one

C16H14N2O5 — CID 10979935

IUPAC3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one
SMILESCC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c1-8-13(9(2)19)14(15-12(17-8)7-23-16(15)20)10-4-3-5-11(6-10)18(21)22/h3-6,14,17H,7H2,1-2H3
InChIKeyWAXLGGQQZGFBFZ-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.96
Rot. Bonds3

About 3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one

3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one (PubChem CID 10979935) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one
PubChem CID10979935
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one
SMILESCC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c1-8-13(9(2)19)14(15-12(17-8)7-23-16(15)20)10-4-3-5-11(6-10)18(21)22/h3-6,14,17H,7H2,1-2H3
InChIKeyWAXLGGQQZGFBFZ-UHFFFAOYSA-N
XLogP1.96
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
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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Related Compounds

7-methyl-9-(3-nitrophenyl)-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one
CID 12003198
3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one
CID 3628896
2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid
CID 20548335
ethyl 4-(3-chlorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13121170
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 744487
1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone
CID 171121389
methyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1235300
cyclopentyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3839222
CID 161251558
CID 161251558
(4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one
CID 11809730
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70572935

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one?
The IUPAC name of 3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one (CID 10979935) is 3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one is CC(=O)C1=C(C)NC2=C(C(=O)OC2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one?
The InChIKey is WAXLGGQQZGFBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-8-13(9(2)19)14(15-12(17-8)7-23-16(15)20)10-4-3-5-11(6-10)18(21)22/h3-6,14,17H,7H2,1-2H3.
What are the key properties of 3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one?
3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one has a molecular weight of 314.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 10979935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).