N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H15N3O3 — CID 2903278

IUPACN-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2C1
InChIInChI=1S/C16H15N3O3/c20-16(17-14-5-7-15(8-6-14)19(21)22)18-10-9-12-3-1-2-4-13(12)11-18/h1-8H,9-11H2,(H,17,20)
InChIKeyGOAJCPPVHZDVSW-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.18
Rot. Bonds2

About N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 2903278) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID2903278
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC NameN-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2C1
InChIInChI=1S/C16H15N3O3/c20-16(17-14-5-7-15(8-6-14)19(21)22)18-10-9-12-3-1-2-4-13(12)11-18/h1-8H,9-11H2,(H,17,20)
InChIKeyGOAJCPPVHZDVSW-UHFFFAOYSA-N
XLogP3.18
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-Nitro-phenyl)-1,2,3,4-tetrahydro-isoquinoline
CID 3124727
N-(2,3-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3840885
N-(2-ethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3869589
N-(4-nitrophenyl)piperidine-1-carboxamide
CID 270383
1,1-Dibenzyl-3-(3-nitrophenyl)urea
CID 4415058
N-(2-fluorobenzyl)-N'-(4-nitrophenyl)urea
CID 2955413
N-benzyl-N'-{2-[4-(4-nitrophenyl)-1-piperazinyl]ethyl}urea
CID 2958236
N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 17421534
N-(2,5-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 23762247
N-(2-fluorophenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 24818437
N-(2,3-dimethylphenyl)-3,4-dihydroquinoline-1(2H)-carboxamide
CID 24818457
N-(3,4-dimethylphenyl)-3,4-dihydroquinoline-1(2H)-carboxamide
CID 24818459

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 2903278) is N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2C1.
What is the InChIKey of N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is GOAJCPPVHZDVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c20-16(17-14-5-7-15(8-6-14)19(21)22)18-10-9-12-3-1-2-4-13(12)11-18/h1-8H,9-11H2,(H,17,20).
What are the key properties of N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 297.31 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 2903278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).