6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline

C17H16N2O4 — CID 872545

IUPAC6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)=NCC2
InChIInChI=1S/C17H16N2O4/c1-22-15-9-11-6-7-18-17(14(11)10-16(15)23-2)12-4-3-5-13(8-12)19(20)21/h3-5,8-10H,6-7H2,1-2H3
InChIKeyBPVLSVNRCFDQEG-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.01
Rot. Bonds4

About 6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline

6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline (PubChem CID 872545) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline
PubChem CID872545
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)=NCC2
InChIInChI=1S/C17H16N2O4/c1-22-15-9-11-6-7-18-17(14(11)10-16(15)23-2)12-4-3-5-13(8-12)19(20)21/h3-5,8-10H,6-7H2,1-2H3
InChIKeyBPVLSVNRCFDQEG-UHFFFAOYSA-N
XLogP3.01
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.01
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 6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline?
The IUPAC name of 6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline (CID 872545) is 6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline is COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)=NCC2.
What is the InChIKey of 6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline?
The InChIKey is BPVLSVNRCFDQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-22-15-9-11-6-7-18-17(14(11)10-16(15)23-2)12-4-3-5-13(8-12)19(20)21/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline?
6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline has a molecular weight of 312.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline is sourced from PubChem (CID 872545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).