6-hydroxy-2-methyl-3-nitrobenzaldehyde

C8H7NO4 — CID 15692327

IUPAC6-hydroxy-2-methyl-3-nitrobenzaldehyde
SMILESCc1c([N+](=O)[O-])ccc(O)c1C=O
InChIInChI=1S/C8H7NO4/c1-5-6(4-10)8(11)3-2-7(5)9(12)13/h2-4,11H,1H3
InChIKeyANIKEGYNLYCWLM-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.42
Rot. Bonds2

About 6-hydroxy-2-methyl-3-nitrobenzaldehyde

6-hydroxy-2-methyl-3-nitrobenzaldehyde (PubChem CID 15692327) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 6-hydroxy-2-methyl-3-nitrobenzaldehyde.

Molecular Properties

Compound Name6-hydroxy-2-methyl-3-nitrobenzaldehyde
PubChem CID15692327
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name6-hydroxy-2-methyl-3-nitrobenzaldehyde
SMILESCc1c([N+](=O)[O-])ccc(O)c1C=O
InChIInChI=1S/C8H7NO4/c1-5-6(4-10)8(11)3-2-7(5)9(12)13/h2-4,11H,1H3
InChIKeyANIKEGYNLYCWLM-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-methyl-3-nitrobenzaldehyde?
The IUPAC name of 6-hydroxy-2-methyl-3-nitrobenzaldehyde (CID 15692327) is 6-hydroxy-2-methyl-3-nitrobenzaldehyde.
What is the SMILES notation for 6-hydroxy-2-methyl-3-nitrobenzaldehyde?
The canonical SMILES for 6-hydroxy-2-methyl-3-nitrobenzaldehyde is Cc1c([N+](=O)[O-])ccc(O)c1C=O.
What is the InChIKey of 6-hydroxy-2-methyl-3-nitrobenzaldehyde?
The InChIKey is ANIKEGYNLYCWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-5-6(4-10)8(11)3-2-7(5)9(12)13/h2-4,11H,1H3.
What are the key properties of 6-hydroxy-2-methyl-3-nitrobenzaldehyde?
6-hydroxy-2-methyl-3-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 6-hydroxy-2-methyl-3-nitrobenzaldehyde is sourced from PubChem (CID 15692327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).