2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide

C18H15BrN2O3 — CID 44721774

IUPAC2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
SMILESCc1ccc2c(ccc[n+]2CC(=O)c2cccc([N+](=O)[O-])c2)c1.[Br-]
InChIInChI=1S/C18H15N2O3.BrH/c1-13-7-8-17-14(10-13)5-3-9-19(17)12-18(21)15-4-2-6-16(11-15)20(22)23;/h2-11H,12H2,1H3;1H/q+1;/p-1
InChIKeyDNYYCKDWMVUMCB-UHFFFAOYSA-M
MW387.23 g/mol
LogP0.23
Rot. Bonds4

About 2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide

2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide (PubChem CID 44721774) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is 2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide.

Molecular Properties

Compound Name2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
PubChem CID44721774
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
SMILESCc1ccc2c(ccc[n+]2CC(=O)c2cccc([N+](=O)[O-])c2)c1.[Br-]
InChIInChI=1S/C18H15N2O3.BrH/c1-13-7-8-17-14(10-13)5-3-9-19(17)12-18(21)15-4-2-6-16(11-15)20(22)23;/h2-11H,12H2,1H3;1H/q+1;/p-1
InChIKeyDNYYCKDWMVUMCB-UHFFFAOYSA-M
XLogP0.23
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
CID 3991793
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
CID 3520415
1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958166
1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide
CID 170683396
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
2-[4-(2,4-dimethylphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 45053590
2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731365
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 170895828
N,N-dimethyl-N'-[3-[2-(3-nitrophenyl)-2-oxoethyl]-1,3-thiazol-3-ium-2-yl]methanimidamide bromide
CID 135409997
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
CID 44723838

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide?
The IUPAC name of 2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide (CID 44721774) is 2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide.
What is the SMILES notation for 2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide?
The canonical SMILES for 2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide is Cc1ccc2c(ccc[n+]2CC(=O)c2cccc([N+](=O)[O-])c2)c1.[Br-].
What is the InChIKey of 2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide?
The InChIKey is DNYYCKDWMVUMCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15N2O3.BrH/c1-13-7-8-17-14(10-13)5-3-9-19(17)12-18(21)15-4-2-6-16(11-15)20(22)23;/h2-11H,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide?
2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide has a molecular weight of 387.23 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide is sourced from PubChem (CID 44721774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).