2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide

C17H15N3O4 — CID 108513312

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H15N3O4/c21-16(18-14-6-3-7-15(10-14)20(23)24)17(22)19-9-8-12-4-1-2-5-13(12)11-19/h1-7,10H,8-9,11H2,(H,18,21)
InChIKeyVUDWUNITAIIISM-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.12
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide (PubChem CID 108513312) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide
PubChem CID108513312
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H15N3O4/c21-16(18-14-6-3-7-15(10-14)20(23)24)17(22)19-9-8-12-4-1-2-5-13(12)11-19/h1-7,10H,8-9,11H2,(H,18,21)
InChIKeyVUDWUNITAIIISM-UHFFFAOYSA-N
XLogP2.12
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108513495
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-nitrophenyl)-2-oxoacetamide
CID 45001002
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 42545902
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 18577923
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide
CID 30717422
2-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-N-(3-nitrophenyl)-2-oxoacetamide
CID 100763639
N-(3-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686640
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(3-nitrophenyl)oxamide
CID 41398381
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 108514454
2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 14980700
2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid
CID 3901813
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide (CID 108513312) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide is O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide?
The InChIKey is VUDWUNITAIIISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-16(18-14-6-3-7-15(10-14)20(23)24)17(22)19-9-8-12-4-1-2-5-13(12)11-19/h1-7,10H,8-9,11H2,(H,18,21).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide has a molecular weight of 325.32 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide is sourced from PubChem (CID 108513312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).