2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone

C18H15N2O4+ — CID 139739444

IUPAC2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccc2ccccc2c1OC[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H15N2O4/c21-17(15-7-2-1-3-8-15)12-19-11-10-14-6-4-5-9-16(14)18(19)24-13-20(22)23/h1-11H,12-13H2/q+1
InChIKeyDBFHEDMQMXRWFP-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.62
Rot. Bonds6

About 2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone

2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone (PubChem CID 139739444) has the molecular formula C18H15N2O4+ and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone
PubChem CID139739444
Molecular FormulaC18H15N2O4+
Molecular Weight323.33 g/mol
Exact Mass323.10
IUPAC Name2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccc2ccccc2c1OC[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H15N2O4/c21-17(15-7-2-1-3-8-15)12-19-11-10-14-6-4-5-9-16(14)18(19)24-13-20(22)23/h1-11H,12-13H2/q+1
InChIKeyDBFHEDMQMXRWFP-UHFFFAOYSA-N
XLogP2.62
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139739670
1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone
CID 139739608
2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139738998
1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone
CID 139740129
2-[1-(2-fluorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739487
1-phenyl-2-(1-tetracen-5-yloxyisoquinolin-2-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740659
2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738965
2-phenacylisoquinolin-2-ium-1-carbaldehyde;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740159
1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone
CID 139739977
2-phenacylisoquinolin-2-ium-1-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739188
2-(1-ethylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739485
2-(1-acetylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740439

Frequently Asked Questions

What is the IUPAC name of 2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone?
The IUPAC name of 2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone (CID 139739444) is 2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone is O=C(C[n+]1ccc2ccccc2c1OC[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone?
The InChIKey is DBFHEDMQMXRWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2O4/c21-17(15-7-2-1-3-8-15)12-19-11-10-14-6-4-5-9-16(14)18(19)24-13-20(22)23/h1-11H,12-13H2/q+1.
What are the key properties of 2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone?
2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone has a molecular weight of 323.33 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(nitromethoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone is sourced from PubChem (CID 139739444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).