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

C23H22N2O3 — CID 42598496

IUPAC1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccccc1C1c2ccccc2CCN1CCOc1ccccc1
InChIInChI=1S/C23H22N2O3/c26-25(27)22-13-7-6-12-21(22)23-20-11-5-4-8-18(20)14-15-24(23)16-17-28-19-9-2-1-3-10-19/h1-13,23H,14-17H2
InChIKeyKPPMUOJFHASOQF-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.62
Rot. Bonds6

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

1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 42598496) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID42598496
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccccc1C1c2ccccc2CCN1CCOc1ccccc1
InChIInChI=1S/C23H22N2O3/c26-25(27)22-13-7-6-12-21(22)23-20-11-5-4-8-18(20)14-15-24(23)16-17-28-19-9-2-1-3-10-19/h1-13,23H,14-17H2
InChIKeyKPPMUOJFHASOQF-UHFFFAOYSA-N
XLogP4.62
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline (CID 42598496) is 1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccccc1C1c2ccccc2CCN1CCOc1ccccc1.
What is the InChIKey of 1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is KPPMUOJFHASOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c26-25(27)22-13-7-6-12-21(22)23-20-11-5-4-8-18(20)14-15-24(23)16-17-28-19-9-2-1-3-10-19/h1-13,23H,14-17H2.
What are the key properties of 1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 374.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 42598496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).