2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate

C24H16N2O4 — CID 5074849

IUPAC2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate
SMILESO=C(C(=C([O-])c1ccccc1)[n+]1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16N2O4/c27-23(18-7-2-1-3-8-18)22(24(28)19-10-12-21(13-11-19)26(29)30)25-15-14-17-6-4-5-9-20(17)16-25/h1-16H
InChIKeyMNJILGFBGCNOGF-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.60
Rot. Bonds5

About 2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate

2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate (PubChem CID 5074849) has the molecular formula C24H16N2O4 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate
PubChem CID5074849
Molecular FormulaC24H16N2O4
Molecular Weight396.40 g/mol
Exact Mass396.11
IUPAC Name2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate
SMILESO=C(C(=C([O-])c1ccccc1)[n+]1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16N2O4/c27-23(18-7-2-1-3-8-18)22(24(28)19-10-12-21(13-11-19)26(29)30)25-15-14-17-6-4-5-9-20(17)16-25/h1-16H
InChIKeyMNJILGFBGCNOGF-UHFFFAOYSA-N
XLogP3.60
TPSA87.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate (CID 5074849) is 2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate is O=C(C(=C([O-])c1ccccc1)[n+]1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate?
The InChIKey is MNJILGFBGCNOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4/c27-23(18-7-2-1-3-8-18)22(24(28)19-10-12-21(13-11-19)26(29)30)25-15-14-17-6-4-5-9-20(17)16-25/h1-16H.
What are the key properties of 2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate?
2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate has a molecular weight of 396.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-2-ium-2-yl-3-(4-nitrophenyl)-3-oxo-1-phenylprop-1-en-1-olate is sourced from PubChem (CID 5074849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).