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

C16H16N2O2 — CID 764180

IUPAC2-[(2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccccc1CN1CCc2ccccc2C1
InChIInChI=1S/C16H16N2O2/c19-18(20)16-8-4-3-7-15(16)12-17-10-9-13-5-1-2-6-14(13)11-17/h1-8H,9-12H2
InChIKeySTIUMHGEWZSQFF-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.15
Rot. Bonds3

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

2-[(2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 764180) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID764180
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-[(2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccccc1CN1CCc2ccccc2C1
InChIInChI=1S/C16H16N2O2/c19-18(20)16-8-4-3-7-15(16)12-17-10-9-13-5-1-2-6-14(13)11-17/h1-8H,9-12H2
InChIKeySTIUMHGEWZSQFF-UHFFFAOYSA-N
XLogP3.15
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 764180) is 2-[(2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccccc1CN1CCc2ccccc2C1.
What is the InChIKey of 2-[(2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is STIUMHGEWZSQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-18(20)16-8-4-3-7-15(16)12-17-10-9-13-5-1-2-6-14(13)11-17/h1-8H,9-12H2.
What are the key properties of 2-[(2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 268.32 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 764180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).