2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde

C9H9FO4 — CID 170993665

IUPAC2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde
SMILESCOc1c(O)c(O)c(C)c(C=O)c1F
InChIInChI=1S/C9H9FO4/c1-4-5(3-11)6(10)9(14-2)8(13)7(4)12/h3,12-13H,1-2H3
InChIKeyNETZPIXVBOBRNA-UHFFFAOYSA-N
MW200.16 g/mol
LogP1.37
Rot. Bonds2

About 2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde

2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde (PubChem CID 170993665) has the molecular formula C9H9FO4 and a molecular weight of 200.16 g/mol. Its IUPAC name is 2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde.

Molecular Properties

Compound Name2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde
PubChem CID170993665
Molecular FormulaC9H9FO4
Molecular Weight200.16 g/mol
Exact Mass200.05
IUPAC Name2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde
SMILESCOc1c(O)c(O)c(C)c(C=O)c1F
InChIInChI=1S/C9H9FO4/c1-4-5(3-11)6(10)9(14-2)8(13)7(4)12/h3,12-13H,1-2H3
InChIKeyNETZPIXVBOBRNA-UHFFFAOYSA-N
XLogP1.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde?
The IUPAC name of 2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde (CID 170993665) is 2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde.
What is the SMILES notation for 2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde?
The canonical SMILES for 2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde is COc1c(O)c(O)c(C)c(C=O)c1F.
What is the InChIKey of 2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde?
The InChIKey is NETZPIXVBOBRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4/c1-4-5(3-11)6(10)9(14-2)8(13)7(4)12/h3,12-13H,1-2H3.
What are the key properties of 2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde?
2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde has a molecular weight of 200.16 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,5-dihydroxy-3-methoxy-6-methylbenzaldehyde is sourced from PubChem (CID 170993665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).