5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline

C17H18N2O3 — CID 133450332

IUPAC5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc2c1CCN(c1ccc(C)cc1[N+](=O)[O-])C2
InChIInChI=1S/C17H18N2O3/c1-12-6-7-15(16(10-12)19(20)21)18-9-8-14-13(11-18)4-3-5-17(14)22-2/h3-7,10H,8-9,11H2,1-2H3
InChIKeyJSGQBSKQEIRQOP-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.47
Rot. Bonds3

About 5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline

5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 133450332) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID133450332
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc2c1CCN(c1ccc(C)cc1[N+](=O)[O-])C2
InChIInChI=1S/C17H18N2O3/c1-12-6-7-15(16(10-12)19(20)21)18-9-8-14-13(11-18)4-3-5-17(14)22-2/h3-7,10H,8-9,11H2,1-2H3
InChIKeyJSGQBSKQEIRQOP-UHFFFAOYSA-N
XLogP3.47
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.47
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

4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133450494
2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline
CID 133450512
3-(2-methoxyphenyl)-1-(4-methyl-2-nitrophenyl)pyrrolidine
CID 133340622
ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate
CID 133450637
2-(4-fluoro-2-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273591
(2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 4812826
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline
CID 133436232
5-methoxy-3,4-dihydro-1H-isoquinolin-2-amine
CID 89009600
3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 133325141
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892
N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 133298184
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione
CID 4526050

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline (CID 133450332) is 5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline is COc1cccc2c1CCN(c1ccc(C)cc1[N+](=O)[O-])C2.
What is the InChIKey of 5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is JSGQBSKQEIRQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-6-7-15(16(10-12)19(20)21)18-9-8-14-13(11-18)4-3-5-17(14)22-2/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 298.34 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133450332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).