4-nitro-3-(4-nitrophenoxy)benzaldehyde

C13H8N2O6 — CID 133447393

IUPAC4-nitro-3-(4-nitrophenoxy)benzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H8N2O6/c16-8-9-1-6-12(15(19)20)13(7-9)21-11-4-2-10(3-5-11)14(17)18/h1-8H
InChIKeyLPNKINWQBMKLBF-UHFFFAOYSA-N
MW288.22 g/mol
LogP3.11
Rot. Bonds5

About 4-nitro-3-(4-nitrophenoxy)benzaldehyde

4-nitro-3-(4-nitrophenoxy)benzaldehyde (PubChem CID 133447393) has the molecular formula C13H8N2O6 and a molecular weight of 288.22 g/mol. Its IUPAC name is 4-nitro-3-(4-nitrophenoxy)benzaldehyde.

Molecular Properties

Compound Name4-nitro-3-(4-nitrophenoxy)benzaldehyde
PubChem CID133447393
Molecular FormulaC13H8N2O6
Molecular Weight288.22 g/mol
Exact Mass288.04
IUPAC Name4-nitro-3-(4-nitrophenoxy)benzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H8N2O6/c16-8-9-1-6-12(15(19)20)13(7-9)21-11-4-2-10(3-5-11)14(17)18/h1-8H
InChIKeyLPNKINWQBMKLBF-UHFFFAOYSA-N
XLogP3.11
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(2-methyl-5-nitrophenoxy)benzaldehyde
CID 54915397
4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
CID 139890648
4-nitro-3-quinolin-3-yloxybenzaldehyde
CID 164741302
3-(5-chloro-2-nitrophenoxy)benzaldehyde
CID 63944247
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde
CID 102430144
3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile
CID 133477959
3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
CID 2293777
4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde
CID 62121798
4-nitro-3-(8-nitroisoquinolin-5-yl)oxybenzaldehyde
CID 133279580
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(4-nitrophenoxy)benzaldehyde?
The IUPAC name of 4-nitro-3-(4-nitrophenoxy)benzaldehyde (CID 133447393) is 4-nitro-3-(4-nitrophenoxy)benzaldehyde.
What is the SMILES notation for 4-nitro-3-(4-nitrophenoxy)benzaldehyde?
The canonical SMILES for 4-nitro-3-(4-nitrophenoxy)benzaldehyde is O=Cc1ccc([N+](=O)[O-])c(Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 4-nitro-3-(4-nitrophenoxy)benzaldehyde?
The InChIKey is LPNKINWQBMKLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O6/c16-8-9-1-6-12(15(19)20)13(7-9)21-11-4-2-10(3-5-11)14(17)18/h1-8H.
What are the key properties of 4-nitro-3-(4-nitrophenoxy)benzaldehyde?
4-nitro-3-(4-nitrophenoxy)benzaldehyde has a molecular weight of 288.22 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(4-nitrophenoxy)benzaldehyde is sourced from PubChem (CID 133447393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).