1-methyl-6,8-dinitro-4-phenacylquinolin-2-one

C18H13N3O6 — CID 11326075

IUPAC1-methyl-6,8-dinitro-4-phenacylquinolin-2-one
SMILESCn1c(=O)cc(CC(=O)c2ccccc2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C18H13N3O6/c1-19-17(23)8-12(7-16(22)11-5-3-2-4-6-11)14-9-13(20(24)25)10-15(18(14)19)21(26)27/h2-6,8-10H,7H2,1H3
InChIKeyGXMLZNCFYVICFG-UHFFFAOYSA-N
MW367.32 g/mol
LogP2.78
Rot. Bonds5

About 1-methyl-6,8-dinitro-4-phenacylquinolin-2-one

1-methyl-6,8-dinitro-4-phenacylquinolin-2-one (PubChem CID 11326075) has the molecular formula C18H13N3O6 and a molecular weight of 367.32 g/mol. Its IUPAC name is 1-methyl-6,8-dinitro-4-phenacylquinolin-2-one.

Molecular Properties

Compound Name1-methyl-6,8-dinitro-4-phenacylquinolin-2-one
PubChem CID11326075
Molecular FormulaC18H13N3O6
Molecular Weight367.32 g/mol
Exact Mass367.08
IUPAC Name1-methyl-6,8-dinitro-4-phenacylquinolin-2-one
SMILESCn1c(=O)cc(CC(=O)c2ccccc2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C18H13N3O6/c1-19-17(23)8-12(7-16(22)11-5-3-2-4-6-11)14-9-13(20(24)25)10-15(18(14)19)21(26)27/h2-6,8-10H,7H2,1H3
InChIKeyGXMLZNCFYVICFG-UHFFFAOYSA-N
XLogP2.78
TPSA125.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(2,4-dinitro-5-phenacylphenyl)-1-phenylethanone
CID 2748910
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone
CID 135005070
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
2-(4-iodo-2-nitrophenyl)-1-phenylethanone
CID 66080564
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
2-(2-methoxyphenyl)-1-(4-nitrophenyl)ethanone
CID 61079159
1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone
CID 61055483
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one
CID 116692074

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6,8-dinitro-4-phenacylquinolin-2-one?
The IUPAC name of 1-methyl-6,8-dinitro-4-phenacylquinolin-2-one (CID 11326075) is 1-methyl-6,8-dinitro-4-phenacylquinolin-2-one.
What is the SMILES notation for 1-methyl-6,8-dinitro-4-phenacylquinolin-2-one?
The canonical SMILES for 1-methyl-6,8-dinitro-4-phenacylquinolin-2-one is Cn1c(=O)cc(CC(=O)c2ccccc2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21.
What is the InChIKey of 1-methyl-6,8-dinitro-4-phenacylquinolin-2-one?
The InChIKey is GXMLZNCFYVICFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O6/c1-19-17(23)8-12(7-16(22)11-5-3-2-4-6-11)14-9-13(20(24)25)10-15(18(14)19)21(26)27/h2-6,8-10H,7H2,1H3.
What are the key properties of 1-methyl-6,8-dinitro-4-phenacylquinolin-2-one?
1-methyl-6,8-dinitro-4-phenacylquinolin-2-one has a molecular weight of 367.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6,8-dinitro-4-phenacylquinolin-2-one is sourced from PubChem (CID 11326075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).