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

C15H14N2O2 — CID 3124727

IUPAC2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C15H14N2O2/c18-17(19)15-7-5-14(6-8-15)16-10-9-12-3-1-2-4-13(12)11-16/h1-8H,9-11H2
InChIKeyAUINWHFNCUUISO-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.16
Rot. Bonds2

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

2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 3124727) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID3124727
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C15H14N2O2/c18-17(19)15-7-5-14(6-8-15)16-10-9-12-3-1-2-4-13(12)11-16/h1-8H,9-11H2
InChIKeyAUINWHFNCUUISO-UHFFFAOYSA-N
XLogP3.16
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (CID 3124727) is 2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccc(N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is AUINWHFNCUUISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c18-17(19)15-7-5-14(6-8-15)16-10-9-12-3-1-2-4-13(12)11-16/h1-8H,9-11H2.
What are the key properties of 2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 254.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3124727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).