5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline

C19H16N2O4 — CID 4783261

IUPAC5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline
SMILESCC=Cc1ccc(Oc2ccc([N+](=O)[O-])c3cnccc23)c(OC)c1
InChIInChI=1S/C19H16N2O4/c1-3-4-13-5-7-18(19(11-13)24-2)25-17-8-6-16(21(22)23)15-12-20-10-9-14(15)17/h3-12H,1-2H3
InChIKeyABQUCVFLYWKMDJ-UHFFFAOYSA-N
MW336.35 g/mol
LogP4.98
Rot. Bonds5

About 5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline

5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline (PubChem CID 4783261) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline.

Molecular Properties

Compound Name5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline
PubChem CID4783261
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline
SMILESCC=Cc1ccc(Oc2ccc([N+](=O)[O-])c3cnccc23)c(OC)c1
InChIInChI=1S/C19H16N2O4/c1-3-4-13-5-7-18(19(11-13)24-2)25-17-8-6-16(21(22)23)15-12-20-10-9-14(15)17/h3-12H,1-2H3
InChIKeyABQUCVFLYWKMDJ-UHFFFAOYSA-N
XLogP4.98
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde
CID 133279580
2-methoxy-1-nitro-4-prop-1-enylbenzene
CID 175860863
5-(3,4-dimethylphenoxy)-8-nitroisoquinoline
CID 55356992
1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone
CID 133490831
5-naphthalen-2-yloxy-8-nitroisoquinoline
CID 32678041
8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline
CID 18226312
3-(8-nitroisoquinolin-5-yl)oxyaniline
CID 61027707
2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine
CID 82580497
5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline
CID 133384113
8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline
CID 4795340
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[(2-nitrophenyl)methyl]acetamide
CID 87004905
N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine
CID 133435080

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline?
The IUPAC name of 5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline (CID 4783261) is 5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline.
What is the SMILES notation for 5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline?
The canonical SMILES for 5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline is CC=Cc1ccc(Oc2ccc([N+](=O)[O-])c3cnccc23)c(OC)c1.
What is the InChIKey of 5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline?
The InChIKey is ABQUCVFLYWKMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-3-4-13-5-7-18(19(11-13)24-2)25-17-8-6-16(21(22)23)15-12-20-10-9-14(15)17/h3-12H,1-2H3.
What are the key properties of 5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline?
5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline has a molecular weight of 336.35 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline is sourced from PubChem (CID 4783261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).