4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde

C17H16N2O9 — CID 158766673

IUPAC4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1C.COc1cc(C=O)c([N+](=O)[O-])cc1O
InChIInChI=1S/C9H9NO4.C8H7NO5/c1-6-3-8(10(12)13)7(5-11)4-9(6)14-2;1-14-8-2-5(4-10)6(9(12)13)3-7(8)11/h3-5H,1-2H3;2-4,11H,1H3
InChIKeyIPISBEUEIJVTIR-UHFFFAOYSA-N
MW392.32 g/mol
LogP2.85
Rot. Bonds6

About 4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde

4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde (PubChem CID 158766673) has the molecular formula C17H16N2O9 and a molecular weight of 392.32 g/mol. Its IUPAC name is 4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde
PubChem CID158766673
Molecular FormulaC17H16N2O9
Molecular Weight392.32 g/mol
Exact Mass392.09
IUPAC Name4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1C.COc1cc(C=O)c([N+](=O)[O-])cc1O
InChIInChI=1S/C9H9NO4.C8H7NO5/c1-6-3-8(10(12)13)7(5-11)4-9(6)14-2;1-14-8-2-5(4-10)6(9(12)13)3-7(8)11/h3-5H,1-2H3;2-4,11H,1H3
InChIKeyIPISBEUEIJVTIR-UHFFFAOYSA-N
XLogP2.85
TPSA159.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde
CID 87967625
4-hydroxy-2,5-dinitrobenzaldehyde
CID 118176049
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
2-amino-5-hydroxy-4-methoxybenzaldehyde
CID 123401327
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde
CID 62033628
4-hydroxy-2-methyl-5-nitrobenzaldehyde
CID 86664213
4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
CID 43311639
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde
CID 114493974
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde?
The IUPAC name of 4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde (CID 158766673) is 4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde.
What is the SMILES notation for 4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde?
The canonical SMILES for 4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde is COc1cc(C=O)c([N+](=O)[O-])cc1C.COc1cc(C=O)c([N+](=O)[O-])cc1O.
What is the InChIKey of 4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde?
The InChIKey is IPISBEUEIJVTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4.C8H7NO5/c1-6-3-8(10(12)13)7(5-11)4-9(6)14-2;1-14-8-2-5(4-10)6(9(12)13)3-7(8)11/h3-5H,1-2H3;2-4,11H,1H3.
What are the key properties of 4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde?
4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde has a molecular weight of 392.32 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde is sourced from PubChem (CID 158766673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).