1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone

C22H20N2O4 — CID 1091254

IUPAC1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone
SMILESCC(=O)C1=CN(Cc2ccccc2)C=C(C(C)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N2O4/c1-15(25)19-13-23(12-17-8-4-3-5-9-17)14-20(16(2)26)22(19)18-10-6-7-11-21(18)24(27)28/h3-11,13-14,22H,12H2,1-2H3
InChIKeyONEIHOZCVIRHPW-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.14
Rot. Bonds6

About 1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone

1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone (PubChem CID 1091254) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone
PubChem CID1091254
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone
SMILESCC(=O)C1=CN(Cc2ccccc2)C=C(C(C)=O)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N2O4/c1-15(25)19-13-23(12-17-8-4-3-5-9-17)14-20(16(2)26)22(19)18-10-6-7-11-21(18)24(27)28/h3-11,13-14,22H,12H2,1-2H3
InChIKeyONEIHOZCVIRHPW-UHFFFAOYSA-N
XLogP4.14
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.14
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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Related Compounds

1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 139770407
2-[4-(2-nitrophenyl)-3,5-bis(propoxycarbonyl)-4H-pyridin-1-yl]acetic acid
CID 139770410
[5-benzoyl-1-benzyl-4-(2-methylphenyl)-4H-pyridin-3-yl]-phenylmethanone
CID 16739117
1-benzyl-3-(2-nitrophenyl)pyrrolidine
CID 23087338
2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 130229980
(2S)-3-acetyl-4-hydroxy-1-methyl-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 790633
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779
propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21177722
diethyl 1,2,6-triethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939572
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760

Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone?
The IUPAC name of 1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone (CID 1091254) is 1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone.
What is the SMILES notation for 1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone?
The canonical SMILES for 1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone is CC(=O)C1=CN(Cc2ccccc2)C=C(C(C)=O)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone?
The InChIKey is ONEIHOZCVIRHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-15(25)19-13-23(12-17-8-4-3-5-9-17)14-20(16(2)26)22(19)18-10-6-7-11-21(18)24(27)28/h3-11,13-14,22H,12H2,1-2H3.
What are the key properties of 1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone?
1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone has a molecular weight of 376.41 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-acetyl-1-benzyl-4-(2-nitrophenyl)-4H-pyridin-3-yl]ethanone is sourced from PubChem (CID 1091254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).