3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile

C10H10N2O3 — CID 117294523

IUPAC3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(=O)CN)c1O
InChIInChI=1S/C10H10N2O3/c1-15-9-3-6(4-11)2-7(10(9)14)8(13)5-12/h2-3,14H,5,12H2,1H3
InChIKeyDHJMYBVOHWSUDB-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.41
Rot. Bonds3

About 3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile

3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile (PubChem CID 117294523) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile
PubChem CID117294523
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(C(=O)CN)c1O
InChIInChI=1S/C10H10N2O3/c1-15-9-3-6(4-11)2-7(10(9)14)8(13)5-12/h2-3,14H,5,12H2,1H3
InChIKeyDHJMYBVOHWSUDB-UHFFFAOYSA-N
XLogP0.41
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117375278
5-(2-aminoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 117294522
3-acetyl-4-iodo-5-methoxybenzonitrile
CID 171025299
2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117315216
ethyl 5-cyano-2-ethyl-3-methoxybenzoate
CID 134614308
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
CID 170828703
3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile
CID 117282953
3-(4-amino-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171881939
3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254947
2-amino-1-(2-hydroxy-3-methoxy-5,6-dimethylphenyl)ethanone
CID 117298533
2-amino-1-(2-hydroxy-5-methoxy-3-methylphenyl)ethanone
CID 84665966
ethyl 2-(4-cyano-2-hydroxy-6-methoxyphenyl)acetate
CID 134654711

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile?
The IUPAC name of 3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile (CID 117294523) is 3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile.
What is the SMILES notation for 3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile?
The canonical SMILES for 3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile is COc1cc(C#N)cc(C(=O)CN)c1O.
What is the InChIKey of 3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile?
The InChIKey is DHJMYBVOHWSUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-15-9-3-6(4-11)2-7(10(9)14)8(13)5-12/h2-3,14H,5,12H2,1H3.
What are the key properties of 3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile?
3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile has a molecular weight of 206.20 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoacetyl)-4-hydroxy-5-methoxybenzonitrile is sourced from PubChem (CID 117294523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).