5-(3,4-dimethylphenoxy)-8-nitroisoquinoline

C17H14N2O3 — CID 55356992

IUPAC5-(3,4-dimethylphenoxy)-8-nitroisoquinoline
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])c3cnccc23)cc1C
InChIInChI=1S/C17H14N2O3/c1-11-3-4-13(9-12(11)2)22-17-6-5-16(19(20)21)15-10-18-8-7-14(15)17/h3-10H,1-2H3
InChIKeyKLHYSHZYGNJNRM-UHFFFAOYSA-N
MW294.31 g/mol
LogP4.55
Rot. Bonds3

About 5-(3,4-dimethylphenoxy)-8-nitroisoquinoline

5-(3,4-dimethylphenoxy)-8-nitroisoquinoline (PubChem CID 55356992) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-(3,4-dimethylphenoxy)-8-nitroisoquinoline.

Molecular Properties

Compound Name5-(3,4-dimethylphenoxy)-8-nitroisoquinoline
PubChem CID55356992
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name5-(3,4-dimethylphenoxy)-8-nitroisoquinoline
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])c3cnccc23)cc1C
InChIInChI=1S/C17H14N2O3/c1-11-3-4-13(9-12(11)2)22-17-6-5-16(19(20)21)15-10-18-8-7-14(15)17/h3-10H,1-2H3
InChIKeyKLHYSHZYGNJNRM-UHFFFAOYSA-N
XLogP4.55
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 54.55
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

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
5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline
CID 133384113
8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline
CID 4795340
4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde
CID 133279580
5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline
CID 4783261
3-bromo-4-(4-methyl-3-nitrophenoxy)pyridine
CID 114252563
1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone
CID 133490831
3-(3-methyl-4-nitrophenoxy)pyridine
CID 19042898
2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine
CID 82580497
3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
CID 133477922

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenoxy)-8-nitroisoquinoline?
The IUPAC name of 5-(3,4-dimethylphenoxy)-8-nitroisoquinoline (CID 55356992) is 5-(3,4-dimethylphenoxy)-8-nitroisoquinoline.
What is the SMILES notation for 5-(3,4-dimethylphenoxy)-8-nitroisoquinoline?
The canonical SMILES for 5-(3,4-dimethylphenoxy)-8-nitroisoquinoline is Cc1ccc(Oc2ccc([N+](=O)[O-])c3cnccc23)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenoxy)-8-nitroisoquinoline?
The InChIKey is KLHYSHZYGNJNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-11-3-4-13(9-12(11)2)22-17-6-5-16(19(20)21)15-10-18-8-7-14(15)17/h3-10H,1-2H3.
What are the key properties of 5-(3,4-dimethylphenoxy)-8-nitroisoquinoline?
5-(3,4-dimethylphenoxy)-8-nitroisoquinoline has a molecular weight of 294.31 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenoxy)-8-nitroisoquinoline is sourced from PubChem (CID 55356992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).