methyl 2,3-difluoro-5-formylbenzoate

C9H6F2O3 — CID 115021891

IUPACmethyl 2,3-difluoro-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)cc(F)c1F
InChIInChI=1S/C9H6F2O3/c1-14-9(13)6-2-5(4-12)3-7(10)8(6)11/h2-4H,1H3
InChIKeyXZSUQKSIMQSJTB-UHFFFAOYSA-N
MW200.14 g/mol
LogP1.56
Rot. Bonds2

About methyl 2,3-difluoro-5-formylbenzoate

methyl 2,3-difluoro-5-formylbenzoate (PubChem CID 115021891) has the molecular formula C9H6F2O3 and a molecular weight of 200.14 g/mol. Its IUPAC name is methyl 2,3-difluoro-5-formylbenzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-5-formylbenzoate
PubChem CID115021891
Molecular FormulaC9H6F2O3
Molecular Weight200.14 g/mol
Exact Mass200.03
IUPAC Namemethyl 2,3-difluoro-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)cc(F)c1F
InChIInChI=1S/C9H6F2O3/c1-14-9(13)6-2-5(4-12)3-7(10)8(6)11/h2-4H,1H3
InChIKeyXZSUQKSIMQSJTB-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.14
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-5-formylbenzoate?
The IUPAC name of methyl 2,3-difluoro-5-formylbenzoate (CID 115021891) is methyl 2,3-difluoro-5-formylbenzoate.
What is the SMILES notation for methyl 2,3-difluoro-5-formylbenzoate?
The canonical SMILES for methyl 2,3-difluoro-5-formylbenzoate is COC(=O)c1cc(C=O)cc(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-5-formylbenzoate?
The InChIKey is XZSUQKSIMQSJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O3/c1-14-9(13)6-2-5(4-12)3-7(10)8(6)11/h2-4H,1H3.
What are the key properties of methyl 2,3-difluoro-5-formylbenzoate?
methyl 2,3-difluoro-5-formylbenzoate has a molecular weight of 200.14 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-5-formylbenzoate is sourced from PubChem (CID 115021891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).