2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide

C17H14BrN2O3+ — CID 126957896

IUPAC2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N2O3.BrH/c20-17(14-6-3-7-16(10-14)19(21)22)12-18-9-8-13-4-1-2-5-15(13)11-18;/h1-11H,12H2;1H/q+1;
InChIKeyWRUYLJWREYOPFQ-UHFFFAOYSA-N
MW374.21 g/mol
LogP3.50
Rot. Bonds4

About 2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide

2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide (PubChem CID 126957896) has the molecular formula C17H14BrN2O3+ and a molecular weight of 374.21 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
PubChem CID126957896
Molecular FormulaC17H14BrN2O3+
Molecular Weight374.21 g/mol
Exact Mass373.02
IUPAC Name2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N2O3.BrH/c20-17(14-6-3-7-16(10-14)19(21)22)12-18-9-8-13-4-1-2-5-15(13)11-18;/h1-11H,12H2;1H/q+1;
InChIKeyWRUYLJWREYOPFQ-UHFFFAOYSA-N
XLogP3.50
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 53.50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039
1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
CID 3991793
2-[3-[2-(dimethylamino)acetyl]pyridin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone bromide
CID 170895828
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 51056440
2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 4619771
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-(2,3-dimethylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone
CID 3520415
2-(6-methylquinolin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
CID 44721774
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide (CID 126957896) is 2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide is Br.O=C(C[n+]1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide?
The InChIKey is WRUYLJWREYOPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2O3.BrH/c20-17(14-6-3-7-16(10-14)19(21)22)12-18-9-8-13-4-1-2-5-15(13)11-18;/h1-11H,12H2;1H/q+1;.
What are the key properties of 2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide?
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide has a molecular weight of 374.21 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide is sourced from PubChem (CID 126957896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).