8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline

C11H14N2O3 — CID 118465164

IUPAC8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc([N+](=O)[O-])c2c1CN(C)CC2
InChIInChI=1S/C11H14N2O3/c1-12-6-5-8-9(7-12)11(16-2)4-3-10(8)13(14)15/h3-4H,5-7H2,1-2H3
InChIKeyQJANWQYMQPZCRO-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.59
Rot. Bonds2

About 8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline

8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline (PubChem CID 118465164) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
PubChem CID118465164
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc([N+](=O)[O-])c2c1CN(C)CC2
InChIInChI=1S/C11H14N2O3/c1-12-6-5-8-9(7-12)11(16-2)4-3-10(8)13(14)15/h3-4H,5-7H2,1-2H3
InChIKeyQJANWQYMQPZCRO-UHFFFAOYSA-N
XLogP1.59
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
CID 18687398
5-fluoro-2-methyl-8-nitro-3,4-dihydro-1H-isoquinoline
CID 141134359
3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine
CID 23462870
N-[(2R)-8-methoxy-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
CID 129405272
4-(3-methoxy-4-nitrophenyl)-1-methylpiperidine
CID 83404378
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 84664224
actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)
CID 158073090
5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133450332
(2S)-2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 6604871
2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline
CID 133450512
2-amino-5-(4-methoxy-7-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 3665278

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline (CID 118465164) is 8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline is COc1ccc([N+](=O)[O-])c2c1CN(C)CC2.
What is the InChIKey of 8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline?
The InChIKey is QJANWQYMQPZCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-12-6-5-8-9(7-12)11(16-2)4-3-10(8)13(14)15/h3-4H,5-7H2,1-2H3.
What are the key properties of 8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline?
8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline has a molecular weight of 222.24 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 118465164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).