6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol

C11H14N2O5 — CID 71428159

IUPAC6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol
SMILESCOc1cc2c(c([N+](=O)[O-])c1OC)C(O)NCC2
InChIInChI=1S/C11H14N2O5/c1-17-7-5-6-3-4-12-11(14)8(6)9(13(15)16)10(7)18-2/h5,11-12,14H,3-4H2,1-2H3
InChIKeyZQIWERRDSCHEPE-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.75
Rot. Bonds3

About 6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol

6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol (PubChem CID 71428159) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol.

Molecular Properties

Compound Name6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol
PubChem CID71428159
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol
SMILESCOc1cc2c(c([N+](=O)[O-])c1OC)C(O)NCC2
InChIInChI=1S/C11H14N2O5/c1-17-7-5-6-3-4-12-11(14)8(6)9(13(15)16)10(7)18-2/h5,11-12,14H,3-4H2,1-2H3
InChIKeyZQIWERRDSCHEPE-UHFFFAOYSA-N
XLogP0.75
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

6,7,8-trimethoxy-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 83970461
5,6,7-trimethoxy-1-(4-methoxy-3-nitrophenyl)-2,3-dihydro-1H-indene
CID 10150215
3-(5-chloro-2,3-dimethoxy-6-nitrophenyl)pyrrolidine
CID 165355585
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol
CID 3091754
(1R)-6,7-dimethoxy-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672624
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
4-methoxy-9-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinoline;2,4,6-trinitrophenol
CID 16637957
(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 761155
4,5,6-triethoxy-7-nitro-3-(6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-3H-2-benzofuran-1-one
CID 12800935
3,4,5-trimethoxy-2-nitrobenzaldehyde
CID 18697918
6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 59585598
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 5320211

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol?
The IUPAC name of 6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol (CID 71428159) is 6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol.
What is the SMILES notation for 6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol?
The canonical SMILES for 6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol is COc1cc2c(c([N+](=O)[O-])c1OC)C(O)NCC2.
What is the InChIKey of 6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol?
The InChIKey is ZQIWERRDSCHEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-17-7-5-6-3-4-12-11(14)8(6)9(13(15)16)10(7)18-2/h5,11-12,14H,3-4H2,1-2H3.
What are the key properties of 6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol?
6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol has a molecular weight of 254.24 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-ol is sourced from PubChem (CID 71428159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).