2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde

C9H9NO6 — CID 66545661

IUPAC2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde
SMILESCOc1cc([N+](=O)[O-])c(OC)c(C=O)c1O
InChIInChI=1S/C9H9NO6/c1-15-7-3-6(10(13)14)9(16-2)5(4-11)8(7)12/h3-4,12H,1-2H3
InChIKeyNQDJRYBBRDGXEP-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.13
Rot. Bonds4

About 2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde

2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde (PubChem CID 66545661) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is 2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde
PubChem CID66545661
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde
SMILESCOc1cc([N+](=O)[O-])c(OC)c(C=O)c1O
InChIInChI=1S/C9H9NO6/c1-15-7-3-6(10(13)14)9(16-2)5(4-11)8(7)12/h3-4,12H,1-2H3
InChIKeyNQDJRYBBRDGXEP-UHFFFAOYSA-N
XLogP1.13
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.13
H-Bond Donors ≤ 51
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

3,6-dihydroxy-2,4-dimethoxybenzaldehyde
CID 24879948
2,3,5-trimethoxy-6-nitrobenzaldehyde
CID 66545581
4-fluoro-2-methoxy-6-nitrophenol
CID 134392027
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
2,4-dihydroxy-3,6-dimethoxybenzaldehyde
CID 71365717
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
6-hydroxy-3-methoxy-2-nitrobenzaldehyde
CID 44614059
N-(4-formyl-3-methoxy-5-nitrophenyl)acetamide
CID 141315408
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
methyl 2-formyl-6-methoxy-3-nitrobenzoate
CID 171023954

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde?
The IUPAC name of 2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde (CID 66545661) is 2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde.
What is the SMILES notation for 2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde?
The canonical SMILES for 2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde is COc1cc([N+](=O)[O-])c(OC)c(C=O)c1O.
What is the InChIKey of 2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde?
The InChIKey is NQDJRYBBRDGXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c1-15-7-3-6(10(13)14)9(16-2)5(4-11)8(7)12/h3-4,12H,1-2H3.
What are the key properties of 2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde?
2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde has a molecular weight of 227.17 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde is sourced from PubChem (CID 66545661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).