2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde

C9H9NO4 — CID 12700195

IUPAC2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde
SMILESCc1cc(C)c([N+](=O)[O-])c(O)c1C=O
InChIInChI=1S/C9H9NO4/c1-5-3-6(2)8(10(13)14)9(12)7(5)4-11/h3-4,12H,1-2H3
InChIKeyGXBNYJAIVWAWDI-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.73
Rot. Bonds2

About 2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde

2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde (PubChem CID 12700195) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde.

Molecular Properties

Compound Name2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde
PubChem CID12700195
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde
SMILESCc1cc(C)c([N+](=O)[O-])c(O)c1C=O
InChIInChI=1S/C9H9NO4/c1-5-3-6(2)8(10(13)14)9(12)7(5)4-11/h3-4,12H,1-2H3
InChIKeyGXBNYJAIVWAWDI-UHFFFAOYSA-N
XLogP1.73
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde?
The IUPAC name of 2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde (CID 12700195) is 2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde.
What is the SMILES notation for 2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde?
The canonical SMILES for 2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde is Cc1cc(C)c([N+](=O)[O-])c(O)c1C=O.
What is the InChIKey of 2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde?
The InChIKey is GXBNYJAIVWAWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-5-3-6(2)8(10(13)14)9(12)7(5)4-11/h3-4,12H,1-2H3.
What are the key properties of 2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde?
2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde has a molecular weight of 195.17 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4,6-dimethyl-3-nitrobenzaldehyde is sourced from PubChem (CID 12700195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).