4-hydroxy-2-methyl-5-nitrobenzaldehyde

C8H7NO4 — CID 86664213

IUPAC4-hydroxy-2-methyl-5-nitrobenzaldehyde
SMILESCc1cc(O)c([N+](=O)[O-])cc1C=O
InChIInChI=1S/C8H7NO4/c1-5-2-8(11)7(9(12)13)3-6(5)4-10/h2-4,11H,1H3
InChIKeySJUBBOLLPQZBFZ-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.42
Rot. Bonds2

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

4-hydroxy-2-methyl-5-nitrobenzaldehyde (PubChem CID 86664213) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-5-nitrobenzaldehyde.

Molecular Properties

Compound Name4-hydroxy-2-methyl-5-nitrobenzaldehyde
PubChem CID86664213
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name4-hydroxy-2-methyl-5-nitrobenzaldehyde
SMILESCc1cc(O)c([N+](=O)[O-])cc1C=O
InChIInChI=1S/C8H7NO4/c1-5-2-8(11)7(9(12)13)3-6(5)4-10/h2-4,11H,1H3
InChIKeySJUBBOLLPQZBFZ-UHFFFAOYSA-N
XLogP1.42
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.42
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'}

Analyze 4-hydroxy-2-methyl-5-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-5-nitrobenzaldehyde?
The IUPAC name of 4-hydroxy-2-methyl-5-nitrobenzaldehyde (CID 86664213) is 4-hydroxy-2-methyl-5-nitrobenzaldehyde.
What is the SMILES notation for 4-hydroxy-2-methyl-5-nitrobenzaldehyde?
The canonical SMILES for 4-hydroxy-2-methyl-5-nitrobenzaldehyde is Cc1cc(O)c([N+](=O)[O-])cc1C=O.
What is the InChIKey of 4-hydroxy-2-methyl-5-nitrobenzaldehyde?
The InChIKey is SJUBBOLLPQZBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-5-2-8(11)7(9(12)13)3-6(5)4-10/h2-4,11H,1H3.
What are the key properties of 4-hydroxy-2-methyl-5-nitrobenzaldehyde?
4-hydroxy-2-methyl-5-nitrobenzaldehyde has a molecular weight of 181.15 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-5-nitrobenzaldehyde is sourced from PubChem (CID 86664213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).