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

C18H16ClN3O4 — CID 16942820

IUPACN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide
SMILESCC(=O)N1CCc2ccc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cc2C1
InChIInChI=1S/C18H16ClN3O4/c1-11(23)21-7-6-12-2-4-15(8-13(12)10-21)20-18(24)16-9-14(19)3-5-17(16)22(25)26/h2-5,8-9H,6-7,10H2,1H3,(H,20,24)
InChIKeySPRZJCPMNJEROK-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.41
Rot. Bonds3

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

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide (PubChem CID 16942820) 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)-5-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide
PubChem CID16942820
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide
SMILESCC(=O)N1CCc2ccc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cc2C1
InChIInChI=1S/C18H16ClN3O4/c1-11(23)21-7-6-12-2-4-15(8-13(12)10-21)20-18(24)16-9-14(19)3-5-17(16)22(25)26/h2-5,8-9H,6-7,10H2,1H3,(H,20,24)
InChIKeySPRZJCPMNJEROK-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

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)-2-chloro-5-nitrobenzamide
CID 16942821
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
5-chloro-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzamide
CID 7517828
5-chloro-N-(3,4-difluorophenyl)-2-nitrobenzamide
CID 3462912
2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942956
5-chloro-N-(3,5-dichlorophenyl)-2-nitrobenzamide
CID 4556863
3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
CID 16943094
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-5-chloro-2-nitrobenzamide
CID 16835054
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide?
The IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide (CID 16942820) is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide.
What is the SMILES notation for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide?
The canonical SMILES for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide is CC(=O)N1CCc2ccc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cc2C1.
What is the InChIKey of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide?
The InChIKey is SPRZJCPMNJEROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-11(23)21-7-6-12-2-4-15(8-13(12)10-21)20-18(24)16-9-14(19)3-5-17(16)22(25)26/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)-5-chloro-2-nitrobenzamide?
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-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)-5-chloro-2-nitrobenzamide is sourced from PubChem (CID 16942820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).