1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline

C18H18N2O4 — CID 11537202

IUPAC1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline
SMILESCOc1ccc(C[14C]2=NCCc3ccccc32)c([N+](=O)[O-])c1OC
InChIInChI=1S/C18H18N2O4/c1-23-16-8-7-13(17(20(21)22)18(16)24-2)11-15-14-6-4-3-5-12(14)9-10-19-15/h3-8H,9-11H2,1-2H3/i15+2
InChIKeyFPXPGNOKHNZYGR-HRBFZRADSA-N
MW328.34 g/mol
LogP3.20
Rot. Bonds5

About 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline

1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline (PubChem CID 11537202) has the molecular formula C18H18N2O4 and a molecular weight of 328.34 g/mol. Its IUPAC name is 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline
PubChem CID11537202
Molecular FormulaC18H18N2O4
Molecular Weight328.34 g/mol
Exact Mass328.13
IUPAC Name1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline
SMILESCOc1ccc(C[14C]2=NCCc3ccccc32)c([N+](=O)[O-])c1OC
InChIInChI=1S/C18H18N2O4/c1-23-16-8-7-13(17(20(21)22)18(16)24-2)11-15-14-6-4-3-5-12(14)9-10-19-15/h3-8H,9-11H2,1-2H3/i15+2
InChIKeyFPXPGNOKHNZYGR-HRBFZRADSA-N
XLogP3.20
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline?
The IUPAC name of 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline (CID 11537202) is 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline?
The canonical SMILES for 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline is COc1ccc(C[14C]2=NCCc3ccccc32)c([N+](=O)[O-])c1OC.
What is the InChIKey of 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline?
The InChIKey is FPXPGNOKHNZYGR-HRBFZRADSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-23-16-8-7-13(17(20(21)22)18(16)24-2)11-15-14-6-4-3-5-12(14)9-10-19-15/h3-8H,9-11H2,1-2H3/i15+2.
What are the key properties of 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline?
1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline has a molecular weight of 328.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 11537202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).