methyl 3-cyano-2-formyl-4-hydroxybenzoate

C10H7NO4 — CID 131610035

IUPACmethyl 3-cyano-2-formyl-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C#N)c1C=O
InChIInChI=1S/C10H7NO4/c1-15-10(14)6-2-3-9(13)7(4-11)8(6)5-12/h2-3,5,13H,1H3
InChIKeyOPJLQVZNOIJKSG-UHFFFAOYSA-N
MW205.17 g/mol
LogP0.86
Rot. Bonds2

About methyl 3-cyano-2-formyl-4-hydroxybenzoate

methyl 3-cyano-2-formyl-4-hydroxybenzoate (PubChem CID 131610035) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is methyl 3-cyano-2-formyl-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-formyl-4-hydroxybenzoate
PubChem CID131610035
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Namemethyl 3-cyano-2-formyl-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C#N)c1C=O
InChIInChI=1S/C10H7NO4/c1-15-10(14)6-2-3-9(13)7(4-11)8(6)5-12/h2-3,5,13H,1H3
InChIKeyOPJLQVZNOIJKSG-UHFFFAOYSA-N
XLogP0.86
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-cyano-2-formyl-3-methylbenzoate
CID 131268945
methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate
CID 131458671
methyl 3-cyano-4-formyl-2-methoxybenzoate
CID 134647318
methyl 2-cyano-4-hydroxy-3-(hydroxymethyl)benzoate
CID 131531959
methyl 2-chloro-4-cyano-3-formylbenzoate
CID 131450638
methyl 3-bromo-2-cyano-4-formylbenzoate
CID 131497506
3-cyano-2-formyl-4-methoxybenzamide
CID 171013101
ethyl 3-cyano-4-ethyl-2-formylbenzoate
CID 134614672
methyl 2-cyano-4-hydroxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647637
methyl 2-cyano-3,4-dimethoxybenzoate
CID 134647076
methyl 3-cyano-4-fluoro-2-hydroxybenzoate
CID 131165349
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-formyl-4-hydroxybenzoate?
The IUPAC name of methyl 3-cyano-2-formyl-4-hydroxybenzoate (CID 131610035) is methyl 3-cyano-2-formyl-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-cyano-2-formyl-4-hydroxybenzoate?
The canonical SMILES for methyl 3-cyano-2-formyl-4-hydroxybenzoate is COC(=O)c1ccc(O)c(C#N)c1C=O.
What is the InChIKey of methyl 3-cyano-2-formyl-4-hydroxybenzoate?
The InChIKey is OPJLQVZNOIJKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c1-15-10(14)6-2-3-9(13)7(4-11)8(6)5-12/h2-3,5,13H,1H3.
What are the key properties of methyl 3-cyano-2-formyl-4-hydroxybenzoate?
methyl 3-cyano-2-formyl-4-hydroxybenzoate has a molecular weight of 205.17 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-formyl-4-hydroxybenzoate is sourced from PubChem (CID 131610035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).