8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline

C18H16N2O3 — CID 18226312

IUPAC8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline
SMILESCC(C)c1cccc(Oc2ccc([N+](=O)[O-])c3cnccc23)c1
InChIInChI=1S/C18H16N2O3/c1-12(2)13-4-3-5-14(10-13)23-18-7-6-17(20(21)22)16-11-19-9-8-15(16)18/h3-12H,1-2H3
InChIKeyXDYXFMFZRTZAQV-UHFFFAOYSA-N
MW308.34 g/mol
LogP5.06
Rot. Bonds4

About 8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline

8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline (PubChem CID 18226312) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline.

Molecular Properties

Compound Name8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline
PubChem CID18226312
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline
SMILESCC(C)c1cccc(Oc2ccc([N+](=O)[O-])c3cnccc23)c1
InChIInChI=1S/C18H16N2O3/c1-12(2)13-4-3-5-14(10-13)23-18-7-6-17(20(21)22)16-11-19-9-8-15(16)18/h3-12H,1-2H3
InChIKeyXDYXFMFZRTZAQV-UHFFFAOYSA-N
XLogP5.06
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.34
LogP ≤ 55.06
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

3-(8-nitroisoquinolin-5-yl)oxyaniline
CID 61027707
5-naphthalen-2-yloxy-8-nitroisoquinoline
CID 32678041
5-(3,4-dimethylphenoxy)-8-nitroisoquinoline
CID 55356992
8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline
CID 4795340
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline
CID 133384113
2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine
CID 82580497
6-chloro-3-nitro-2-(3-propan-2-ylphenoxy)pyridine
CID 61037209
4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde
CID 133279580
5-nitro-6-(3-propan-2-ylphenoxy)pyridin-2-amine
CID 80864810
1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone
CID 133490831
8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964

Frequently Asked Questions

What is the IUPAC name of 8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline?
The IUPAC name of 8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline (CID 18226312) is 8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline.
What is the SMILES notation for 8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline?
The canonical SMILES for 8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline is CC(C)c1cccc(Oc2ccc([N+](=O)[O-])c3cnccc23)c1.
What is the InChIKey of 8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline?
The InChIKey is XDYXFMFZRTZAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12(2)13-4-3-5-14(10-13)23-18-7-6-17(20(21)22)16-11-19-9-8-15(16)18/h3-12H,1-2H3.
What are the key properties of 8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline?
8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline has a molecular weight of 308.34 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline is sourced from PubChem (CID 18226312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).