methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate

C10H10N2O3 — CID 131470636

IUPACmethyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate
SMILESCOC(=O)c1cc(CN)c(C#N)cc1O
InChIInChI=1S/C10H10N2O3/c1-15-10(14)8-2-6(4-11)7(5-12)3-9(8)13/h2-3,13H,4,11H2,1H3
InChIKeyPZCAHCAEQJSXTQ-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.51
Rot. Bonds2

About methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate

methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate (PubChem CID 131470636) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate
PubChem CID131470636
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Namemethyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate
SMILESCOC(=O)c1cc(CN)c(C#N)cc1O
InChIInChI=1S/C10H10N2O3/c1-15-10(14)8-2-6(4-11)7(5-12)3-9(8)13/h2-3,13H,4,11H2,1H3
InChIKeyPZCAHCAEQJSXTQ-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

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Related Compounds

methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
methyl 5-(aminomethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134645755
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
CID 131493610
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate
CID 131458672
methyl 4-(aminomethyl)-2-cyano-3-hydroxybenzoate
CID 131462429
methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807
methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate
CID 130822693
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate
CID 134645619
methyl 5-(2-aminoethyl)-2,4-dihydroxybenzoate
CID 117301162

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate?
The IUPAC name of methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate (CID 131470636) is methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate?
The canonical SMILES for methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate is COC(=O)c1cc(CN)c(C#N)cc1O.
What is the InChIKey of methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate?
The InChIKey is PZCAHCAEQJSXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-15-10(14)8-2-6(4-11)7(5-12)3-9(8)13/h2-3,13H,4,11H2,1H3.
What are the key properties of methyl 5-(aminomethyl)-4-cyano-2-hydroxybenzoate?
methyl 5-(aminomethyl)-4-cyano-2-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 5-(aminomethyl)-4-cyano-2-hydroxybenzoate is sourced from PubChem (CID 131470636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).