N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide

C18H16ClN3O4 — CID 16942821

IUPACN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide
SMILESCC(=O)N1CCc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2C1
InChIInChI=1S/C18H16ClN3O4/c1-11(23)21-7-6-12-2-3-14(8-13(12)10-21)20-18(24)16-9-15(22(25)26)4-5-17(16)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,24)
InChIKeyLMBSOXVGADFVEN-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.41
Rot. Bonds3

About N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide (PubChem CID 16942821) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide
PubChem CID16942821
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide
SMILESCC(=O)N1CCc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2C1
InChIInChI=1S/C18H16ClN3O4/c1-11(23)21-7-6-12-2-3-14(8-13(12)10-21)20-18(24)16-9-15(22(25)26)4-5-17(16)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,24)
InChIKeyLMBSOXVGADFVEN-UHFFFAOYSA-N
XLogP3.41
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.41
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'}

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Related Compounds

2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942956
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzamide
CID 16942842
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide
CID 16942820
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16943725
methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
CID 16943068
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzamide
CID 16942831
2,5-dichloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942977
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,4-dimethoxybenzamide
CID 16942883
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide
CID 18292837

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide?
The IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide (CID 16942821) is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide is CC(=O)N1CCc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2C1.
What is the InChIKey of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide?
The InChIKey is LMBSOXVGADFVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-11(23)21-7-6-12-2-3-14(8-13(12)10-21)20-18(24)16-9-15(22(25)26)4-5-17(16)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,24).
What are the key properties of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide?
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide has a molecular weight of 373.80 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 16942821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).