3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one

C21H16N2O4 — CID 3628896

IUPAC3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one
SMILESCC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O4/c1-11-17(12(2)24)18(13-6-5-7-14(10-13)23(26)27)19-20(22-11)15-8-3-4-9-16(15)21(19)25/h3-10,18,22H,1-2H3
InChIKeyMMUCGTBLWRCGKC-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.75
Rot. Bonds3

About 3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one

3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one (PubChem CID 3628896) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one.

Molecular Properties

Compound Name3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one
PubChem CID3628896
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one
SMILESCC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O4/c1-11-17(12(2)24)18(13-6-5-7-14(10-13)23(26)27)19-20(22-11)15-8-3-4-9-16(15)21(19)25/h3-10,18,22H,1-2H3
InChIKeyMMUCGTBLWRCGKC-UHFFFAOYSA-N
XLogP3.75
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one
CID 10979935
3-acetyl-4-(2-fluorophenyl)-2-methyl-1,4-dihydroindeno[1,2-b]pyridin-5-one
CID 3849038
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70572935
methyl (4R)-4-[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082385
ethyl (4R)-4-(3-fluorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1044286
(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7241233
methyl (4S)-4-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 98074883
methyl (4S)-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 94862448
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate
CID 70573872
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 744487

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one?
The IUPAC name of 3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one (CID 3628896) is 3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one.
What is the SMILES notation for 3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one?
The canonical SMILES for 3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one is CC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one?
The InChIKey is MMUCGTBLWRCGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-11-17(12(2)24)18(13-6-5-7-14(10-13)23(26)27)19-20(22-11)15-8-3-4-9-16(15)21(19)25/h3-10,18,22H,1-2H3.
What are the key properties of 3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one?
3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one has a molecular weight of 360.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one is sourced from PubChem (CID 3628896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).