methyl 2-fluoro-4-formyl-5-methylbenzoate

C10H9FO3 — CID 90317126

IUPACmethyl 2-fluoro-4-formyl-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(C=O)cc1F
InChIInChI=1S/C10H9FO3/c1-6-3-8(10(13)14-2)9(11)4-7(6)5-12/h3-5H,1-2H3
InChIKeyNOPCIDWTKLTLMD-UHFFFAOYSA-N
MW196.18 g/mol
LogP1.73
Rot. Bonds2

About methyl 2-fluoro-4-formyl-5-methylbenzoate

methyl 2-fluoro-4-formyl-5-methylbenzoate (PubChem CID 90317126) has the molecular formula C10H9FO3 and a molecular weight of 196.18 g/mol. Its IUPAC name is methyl 2-fluoro-4-formyl-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-formyl-5-methylbenzoate
PubChem CID90317126
Molecular FormulaC10H9FO3
Molecular Weight196.18 g/mol
Exact Mass196.05
IUPAC Namemethyl 2-fluoro-4-formyl-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(C=O)cc1F
InChIInChI=1S/C10H9FO3/c1-6-3-8(10(13)14-2)9(11)4-7(6)5-12/h3-5H,1-2H3
InChIKeyNOPCIDWTKLTLMD-UHFFFAOYSA-N
XLogP1.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-formyl-4-methylbenzoic acid
CID 115016078
5-acetyl-4-fluoro-2-methylbenzaldehyde
CID 171010251
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 5-formyl-4-methyl-2-phenylbenzoate
CID 174407984
methyl 2-fluoro-6-formyl-4-methylbenzoate
CID 171011352
methyl 4-fluoro-3-formyl-5-methylbenzoate
CID 164893562
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891
methyl 4-fluoro-2-formyl-5-nitrobenzoate
CID 171010714
2,5-diformyl-4-methoxycarbonylbenzoic acid;methoxymethane
CID 176556695
methoxymethane;methyl 3,6,7-triformylnaphthalene-2-carboxylate
CID 144983878
methyl 2-bromo-4-formyl-5-hydroxybenzoate
CID 90036125

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-formyl-5-methylbenzoate?
The IUPAC name of methyl 2-fluoro-4-formyl-5-methylbenzoate (CID 90317126) is methyl 2-fluoro-4-formyl-5-methylbenzoate.
What is the SMILES notation for methyl 2-fluoro-4-formyl-5-methylbenzoate?
The canonical SMILES for methyl 2-fluoro-4-formyl-5-methylbenzoate is COC(=O)c1cc(C)c(C=O)cc1F.
What is the InChIKey of methyl 2-fluoro-4-formyl-5-methylbenzoate?
The InChIKey is NOPCIDWTKLTLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO3/c1-6-3-8(10(13)14-2)9(11)4-7(6)5-12/h3-5H,1-2H3.
What are the key properties of methyl 2-fluoro-4-formyl-5-methylbenzoate?
methyl 2-fluoro-4-formyl-5-methylbenzoate has a molecular weight of 196.18 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-formyl-5-methylbenzoate is sourced from PubChem (CID 90317126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).