N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide

C17H14ClN3O4 — CID 108513495

IUPACN-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H14ClN3O4/c18-14-6-5-13(21(24)25)9-15(14)19-16(22)17(23)20-8-7-11-3-1-2-4-12(11)10-20/h1-6,9H,7-8,10H2,(H,19,22)
InChIKeyUHNICMNUVPTKPA-UHFFFAOYSA-N
MW359.77 g/mol
LogP2.77
Rot. Bonds2

About N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide

N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide (PubChem CID 108513495) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
PubChem CID108513495
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H14ClN3O4/c18-14-6-5-13(21(24)25)9-15(14)19-16(22)17(23)20-8-7-11-3-1-2-4-12(11)10-20/h1-6,9H,7-8,10H2,(H,19,22)
InChIKeyUHNICMNUVPTKPA-UHFFFAOYSA-N
XLogP2.77
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.77
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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide
CID 108513312
N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 7942829
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108525666
N'-(2-chloro-5-nitrophenyl)-N-(2-fluorophenyl)oxamide
CID 108513456
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate
CID 108512427
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide
CID 16942821
N-(2-chloro-5-nitrophenyl)-2,3,4,5,6-pentafluorobenzamide
CID 3483393
N-(2-chloro-5-nitrophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 3313199
3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 5006569
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone
CID 130450281

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide (CID 108513495) is N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide is O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
The InChIKey is UHNICMNUVPTKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c18-14-6-5-13(21(24)25)9-15(14)19-16(22)17(23)20-8-7-11-3-1-2-4-12(11)10-20/h1-6,9H,7-8,10H2,(H,19,22).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide has a molecular weight of 359.77 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide is sourced from PubChem (CID 108513495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).