4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one

C21H16N2O3 — CID 158544031

IUPAC4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one
SMILESCN1C(=O)C(c2ccccc2[N+](=O)[O-])c2cc3c(cc21)=CC=CC=CC=3
InChIInChI=1S/C21H16N2O3/c1-22-19-13-15-9-5-3-2-4-8-14(15)12-17(19)20(21(22)24)16-10-6-7-11-18(16)23(25)26/h2-13,20H,1H3
InChIKeyHOWNAUAJNIITDI-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.39
Rot. Bonds2

About 4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one

4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one (PubChem CID 158544031) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one.

Molecular Properties

Compound Name4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one
PubChem CID158544031
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one
SMILESCN1C(=O)C(c2ccccc2[N+](=O)[O-])c2cc3c(cc21)=CC=CC=CC=3
InChIInChI=1S/C21H16N2O3/c1-22-19-13-15-9-5-3-2-4-8-14(15)12-17(19)20(21(22)24)16-10-6-7-11-18(16)23(25)26/h2-13,20H,1H3
InChIKeyHOWNAUAJNIITDI-UHFFFAOYSA-N
XLogP2.39
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-6-nitro-3-phenyl-3H-indol-2-one
CID 11334666
1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 139770407
(3S,5R)-3-diethoxyphosphoryl-2-methyl-5-(2-nitrophenyl)-1,2-oxazolidine
CID 72946242
2-methoxyethyl 3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3122584
(2S)-3-acetyl-4-hydroxy-1-methyl-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 790633
5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 829298
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 166773370
methyl 1,3,6-trimethyl-4-(2-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 45103668
dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 102146847
2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1267946
5-chloro-1-methyl-3-phenyl-3H-indol-2-one
CID 56690292

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one?
The IUPAC name of 4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one (CID 158544031) is 4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one.
What is the SMILES notation for 4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one?
The canonical SMILES for 4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one is CN1C(=O)C(c2ccccc2[N+](=O)[O-])c2cc3c(cc21)=CC=CC=CC=3.
What is the InChIKey of 4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one?
The InChIKey is HOWNAUAJNIITDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-22-19-13-15-9-5-3-2-4-8-14(15)12-17(19)20(21(22)24)16-10-6-7-11-18(16)23(25)26/h2-13,20H,1H3.
What are the key properties of 4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one?
4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one has a molecular weight of 344.37 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2-nitrophenyl)-4-azatricyclo[7.6.0.03,7]pentadeca-1(15),2,7,9,11,13-hexaen-5-one is sourced from PubChem (CID 158544031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).