methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate

C10H10N2O3 — CID 131462429

IUPACmethyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(CN)c(O)c1C#N
InChIInChI=1S/C10H10N2O3/c1-15-10(14)7-3-2-6(4-11)9(13)8(7)5-12/h2-3,13H,4,11H2,1H3
InChIKeyGEUJPVGJDPSWKD-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.51
Rot. Bonds2

About methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate

methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate (PubChem CID 131462429) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
PubChem CID131462429
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Namemethyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(CN)c(O)c1C#N
InChIInChI=1S/C10H10N2O3/c1-15-10(14)7-3-2-6(4-11)9(13)8(7)5-12/h2-3,13H,4,11H2,1H3
InChIKeyGEUJPVGJDPSWKD-UHFFFAOYSA-N
XLogP0.51
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134645625
methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate
CID 131470636
methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265789
methyl 2-cyano-4-ethyl-3-(hydroxymethyl)benzoate
CID 134614001
4-(aminomethyl)-3-cyano-2-hydroxybenzoic acid
CID 118851425
methyl 2-cyano-4-hydroxy-3-(hydroxymethyl)benzoate
CID 131531959
methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate
CID 131491506
methyl 2-cyano-3-ethylbenzoate
CID 129259589
methyl 3-cyano-4-fluoro-2-hydroxybenzoate
CID 131165349
methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131525230
methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
CID 134613772
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721

Frequently Asked Questions

What is the IUPAC name of methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate?
The IUPAC name of methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate (CID 131462429) is methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate?
The canonical SMILES for methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate is COC(=O)c1ccc(CN)c(O)c1C#N.
What is the InChIKey of methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate?
The InChIKey is GEUJPVGJDPSWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-15-10(14)7-3-2-6(4-11)9(13)8(7)5-12/h2-3,13H,4,11H2,1H3.
What are the key properties of methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate?
methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate has a molecular weight of 206.20 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate is sourced from PubChem (CID 131462429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).