2-fluoro-5-formyl-4-methylbenzoic acid

C9H7FO3 — CID 115016078

IUPAC2-fluoro-5-formyl-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1C=O
InChIInChI=1S/C9H7FO3/c1-5-2-8(10)7(9(12)13)3-6(5)4-11/h2-4H,1H3,(H,12,13)
InChIKeyMSZLZHJVRBBZBM-UHFFFAOYSA-N
MW182.15 g/mol
LogP1.64
Rot. Bonds2

About 2-fluoro-5-formyl-4-methylbenzoic acid

2-fluoro-5-formyl-4-methylbenzoic acid (PubChem CID 115016078) has the molecular formula C9H7FO3 and a molecular weight of 182.15 g/mol. Its IUPAC name is 2-fluoro-5-formyl-4-methylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-formyl-4-methylbenzoic acid
PubChem CID115016078
Molecular FormulaC9H7FO3
Molecular Weight182.15 g/mol
Exact Mass182.04
IUPAC Name2-fluoro-5-formyl-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1C=O
InChIInChI=1S/C9H7FO3/c1-5-2-8(10)7(9(12)13)3-6(5)4-11/h2-4H,1H3,(H,12,13)
InChIKeyMSZLZHJVRBBZBM-UHFFFAOYSA-N
XLogP1.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-formyl-4-methylbenzoic acid?
The IUPAC name of 2-fluoro-5-formyl-4-methylbenzoic acid (CID 115016078) is 2-fluoro-5-formyl-4-methylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-formyl-4-methylbenzoic acid?
The canonical SMILES for 2-fluoro-5-formyl-4-methylbenzoic acid is Cc1cc(F)c(C(=O)O)cc1C=O.
What is the InChIKey of 2-fluoro-5-formyl-4-methylbenzoic acid?
The InChIKey is MSZLZHJVRBBZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO3/c1-5-2-8(10)7(9(12)13)3-6(5)4-11/h2-4H,1H3,(H,12,13).
What are the key properties of 2-fluoro-5-formyl-4-methylbenzoic acid?
2-fluoro-5-formyl-4-methylbenzoic acid has a molecular weight of 182.15 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-formyl-4-methylbenzoic acid is sourced from PubChem (CID 115016078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).