4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde

C16H9N3O6 — CID 133279580

IUPAC4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])c3cnccc23)c1
InChIInChI=1S/C16H9N3O6/c20-9-10-1-2-14(19(23)24)16(7-10)25-15-4-3-13(18(21)22)12-8-17-6-5-11(12)15/h1-9H
InChIKeyVETAWZQXPMJWMV-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.66
Rot. Bonds5

About 4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde

4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde (PubChem CID 133279580) has the molecular formula C16H9N3O6 and a molecular weight of 339.26 g/mol. Its IUPAC name is 4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde.

Molecular Properties

Compound Name4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde
PubChem CID133279580
Molecular FormulaC16H9N3O6
Molecular Weight339.26 g/mol
Exact Mass339.05
IUPAC Name4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])c3cnccc23)c1
InChIInChI=1S/C16H9N3O6/c20-9-10-1-2-14(19(23)24)16(7-10)25-15-4-3-13(18(21)22)12-8-17-6-5-11(12)15/h1-9H
InChIKeyVETAWZQXPMJWMV-UHFFFAOYSA-N
XLogP3.66
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methoxy-4-prop-1-enylphenoxy)-8-nitroisoquinoline
CID 4783261
5-naphthalen-2-yloxy-8-nitroisoquinoline
CID 32678041
3-(8-nitroisoquinolin-5-yl)oxyaniline
CID 61027707
5-(3,4-dimethylphenoxy)-8-nitroisoquinoline
CID 55356992
8-nitroisoquinoline-5-carbaldehyde
CID 165144248
1-[3-chloro-4-(8-nitroisoquinolin-5-yl)oxyphenyl]ethanone
CID 133490831
8-nitro-5-(3-propan-2-ylphenoxy)isoquinoline
CID 18226312
5-[(6-chloro-3-pyridinyl)oxy]-8-nitroisoquinoline
CID 133384113
8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline
CID 4795340
4-nitro-3-(4-nitrophenoxy)benzaldehyde
CID 133447393
4-nitro-3-quinolin-3-yloxybenzaldehyde
CID 164741302
3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile
CID 133477959

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde?
The IUPAC name of 4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde (CID 133279580) is 4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde.
What is the SMILES notation for 4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde?
The canonical SMILES for 4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde is O=Cc1ccc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])c3cnccc23)c1.
What is the InChIKey of 4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde?
The InChIKey is VETAWZQXPMJWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O6/c20-9-10-1-2-14(19(23)24)16(7-10)25-15-4-3-13(18(21)22)12-8-17-6-5-11(12)15/h1-9H.
What are the key properties of 4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde?
4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde has a molecular weight of 339.26 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde is sourced from PubChem (CID 133279580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).