4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one

C17H15N3O3 — CID 143806199

IUPAC4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one
SMILESCN(C)c1ccc(-c2c[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O3/c1-19(2)15-8-7-11(9-16(15)20(22)23)14-10-18-17(21)13-6-4-3-5-12(13)14/h3-10H,1-2H3,(H,18,21)
InChIKeyHJNXBBLNUNXGEL-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.17
Rot. Bonds3

About 4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one

4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one (PubChem CID 143806199) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one
PubChem CID143806199
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one
SMILESCN(C)c1ccc(-c2c[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O3/c1-19(2)15-8-7-11(9-16(15)20(22)23)14-10-18-17(21)13-6-4-3-5-12(13)14/h3-10H,1-2H3,(H,18,21)
InChIKeyHJNXBBLNUNXGEL-UHFFFAOYSA-N
XLogP3.17
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-N-(2-piperidin-1-ylphenyl)benzamide
CID 960419
3-Nitro-4-[(2-phenylethyl)amino]benzamide
CID 2959722
[4-(4-Methylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 2905641
3-Amino-2-methyl-7-nitro-4-phenylisoquinolin-1-one
CID 2303617
N-(4-tert-Butyl-2-nitrophenyl)benzamide
CID 570216
4-(4-{[2-(dimethylamino)ethyl]amino}-3-nitrophenyl)-2-methylphthalazin-1(2H)-one
CID 2945620
4-[4-[3-(Dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one
CID 2946624
4-(4-{[3-(dimethylamino)propyl]amino}-3-nitrophenyl)phthalazin-1(2H)-one
CID 3154336
4-(diethylamino)-3-nitro-N-phenylbenzamide
CID 2945792
N-(3-Aminomethyl-2-isobutyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-6-yl)-acetamide
CID 22175758
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]ethanone
CID 2818646
4-Nitrophenanthridin-6(5h)-one
CID 269083

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one (CID 143806199) is 4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one is CN(C)c1ccc(-c2c[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one?
The InChIKey is HJNXBBLNUNXGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-19(2)15-8-7-11(9-16(15)20(22)23)14-10-18-17(21)13-6-4-3-5-12(13)14/h3-10H,1-2H3,(H,18,21).
What are the key properties of 4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one?
4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one has a molecular weight of 309.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-3-nitrophenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 143806199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).