methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate

C10H8FNO3 — CID 131530370

IUPACmethyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(F)c(C#N)c(CO)c1
InChIInChI=1S/C10H8FNO3/c1-15-10(14)6-2-7(5-13)8(4-12)9(11)3-6/h2-3,13H,5H2,1H3
InChIKeySWQVUKBJNRMMMV-UHFFFAOYSA-N
MW209.18 g/mol
LogP0.98
Rot. Bonds2

About methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate

methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate (PubChem CID 131530370) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate
PubChem CID131530370
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Namemethyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(F)c(C#N)c(CO)c1
InChIInChI=1S/C10H8FNO3/c1-15-10(14)6-2-7(5-13)8(4-12)9(11)3-6/h2-3,13H,5H2,1H3
InChIKeySWQVUKBJNRMMMV-UHFFFAOYSA-N
XLogP0.98
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-cyano-5-(hydroxymethyl)-4-methylbenzoate
CID 131490749
methyl 3-cyano-4-ethyl-5-(hydroxymethyl)benzoate
CID 134613707
ethyl 3-(chloromethyl)-4-cyano-5-fluorobenzoate
CID 131572689
methyl 4-cyano-3-ethyl-5-iodobenzoate
CID 131410878
methyl 3-chloro-4-cyano-5-ethylbenzoate
CID 134613804
methyl 4-cyano-3-ethyl-5-methoxybenzoate
CID 134613499
methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate
CID 134646019
methyl 3-(bromomethyl)-4,5-difluorobenzoate
CID 146371093
ethyl 4-cyano-3-fluoro-5-methoxybenzoate
CID 134644139
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 2-cyano-5-fluoro-3-methylbenzoate
CID 131090914
methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
CID 134647481

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate?
The IUPAC name of methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate (CID 131530370) is methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate is COC(=O)c1cc(F)c(C#N)c(CO)c1.
What is the InChIKey of methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate?
The InChIKey is SWQVUKBJNRMMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO3/c1-15-10(14)6-2-7(5-13)8(4-12)9(11)3-6/h2-3,13H,5H2,1H3.
What are the key properties of methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate?
methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate has a molecular weight of 209.18 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate is sourced from PubChem (CID 131530370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).