1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine

C18H15N3O4 — CID 59108888

IUPAC1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine
SMILESCOc1ccc(/C=N/c2nccc3cc([N+](=O)[O-])ccc23)c(OC)c1
InChIInChI=1S/C18H15N3O4/c1-24-15-5-3-13(17(10-15)25-2)11-20-18-16-6-4-14(21(22)23)9-12(16)7-8-19-18/h3-11H,1-2H3/b20-11+
InChIKeyBBQADBIHOGAKOL-RGVLZGJSSA-N
MW337.34 g/mol
LogP3.91
Rot. Bonds5

About 1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine

1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine (PubChem CID 59108888) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine
PubChem CID59108888
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine
SMILESCOc1ccc(/C=N/c2nccc3cc([N+](=O)[O-])ccc23)c(OC)c1
InChIInChI=1S/C18H15N3O4/c1-24-15-5-3-13(17(10-15)25-2)11-20-18-16-6-4-14(21(22)23)9-12(16)7-8-19-18/h3-11H,1-2H3/b20-11+
InChIKeyBBQADBIHOGAKOL-RGVLZGJSSA-N
XLogP3.91
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine (CID 59108888) is 1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine is COc1ccc(/C=N/c2nccc3cc([N+](=O)[O-])ccc23)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine?
The InChIKey is BBQADBIHOGAKOL-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-24-15-5-3-13(17(10-15)25-2)11-20-18-16-6-4-14(21(22)23)9-12(16)7-8-19-18/h3-11H,1-2H3/b20-11+.
What are the key properties of 1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine?
1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine has a molecular weight of 337.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-N-(6-nitroisoquinolin-1-yl)methanimine is sourced from PubChem (CID 59108888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).