2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol

C17H18N2O5 — CID 3091754

IUPAC2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol
SMILESCOc1cc2c(cc1OC)C(c1cc([N+](=O)[O-])ccc1O)NCC2
InChIInChI=1S/C17H18N2O5/c1-23-15-7-10-5-6-18-17(12(10)9-16(15)24-2)13-8-11(19(21)22)3-4-14(13)20/h3-4,7-9,17-18,20H,5-6H2,1-2H3
InChIKeyAOYBGADSRWIDOE-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.55
Rot. Bonds4

About 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol

2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol (PubChem CID 3091754) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol.

Molecular Properties

Compound Name2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol
PubChem CID3091754
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol
SMILESCOc1cc2c(cc1OC)C(c1cc([N+](=O)[O-])ccc1O)NCC2
InChIInChI=1S/C17H18N2O5/c1-23-15-7-10-5-6-18-17(12(10)9-16(15)24-2)13-8-11(19(21)22)3-4-14(13)20/h3-4,7-9,17-18,20H,5-6H2,1-2H3
InChIKeyAOYBGADSRWIDOE-UHFFFAOYSA-N
XLogP2.55
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dinitrophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 155541048
(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672624
(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 761155
4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol
CID 5195515
1-(4,5-dimethoxy-2-nitrophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3261795
(1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 7047650
1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)naphthalen-2-ol
CID 43865947
ethane;2-methoxy-4-nitrophenol
CID 91188946
1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3969108
N-[(2S)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]-1-(4-nitrophenyl)methanimine
CID 102399319
6,7-dimethoxy-1-(2-methoxy-5-phenylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3933411
1-(4,5-dimethoxy-2-nitrophenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4037737

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol?
The IUPAC name of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol (CID 3091754) is 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol.
What is the SMILES notation for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol?
The canonical SMILES for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol is COc1cc2c(cc1OC)C(c1cc([N+](=O)[O-])ccc1O)NCC2.
What is the InChIKey of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol?
The InChIKey is AOYBGADSRWIDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-23-15-7-10-5-6-18-17(12(10)9-16(15)24-2)13-8-11(19(21)22)3-4-14(13)20/h3-4,7-9,17-18,20H,5-6H2,1-2H3.
What are the key properties of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol?
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol has a molecular weight of 330.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol is sourced from PubChem (CID 3091754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).