3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile

C11H12N2O3 — CID 117313902

IUPAC3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile
SMILESCNCC(=O)c1cc(O)c(OC)c(C#N)c1
InChIInChI=1S/C11H12N2O3/c1-13-6-10(15)7-3-8(5-12)11(16-2)9(14)4-7/h3-4,13-14H,6H2,1-2H3
InChIKeyCOQOAPMRIZVDIQ-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.67
Rot. Bonds4

About 3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile

3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile (PubChem CID 117313902) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile.

Molecular Properties

Compound Name3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile
PubChem CID117313902
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile
SMILESCNCC(=O)c1cc(O)c(OC)c(C#N)c1
InChIInChI=1S/C11H12N2O3/c1-13-6-10(15)7-3-8(5-12)11(16-2)9(14)4-7/h3-4,13-14H,6H2,1-2H3
InChIKeyCOQOAPMRIZVDIQ-UHFFFAOYSA-N
XLogP0.67
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-5-(hydroxymethyl)-2-methoxybenzonitrile
CID 117277913
1-(3,4-dimethoxy-5-methylphenyl)-2-(methylamino)ethanone
CID 117319719
1-(3-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464842
5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
CID 171025343
5-(aminooxymethyl)-3-hydroxy-2-methoxybenzonitrile
CID 117284338
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile
CID 171020200
1-(3-hydroxy-2-methoxy-6-methylphenyl)-2-(methylamino)ethanone
CID 117298441
3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate
CID 158537958
5-(2-aminoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 117294522
1-(4-chloro-3-methoxy-5-methylphenyl)-2-(methylamino)ethanone
CID 84791733
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile?
The IUPAC name of 3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile (CID 117313902) is 3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile.
What is the SMILES notation for 3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile?
The canonical SMILES for 3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile is CNCC(=O)c1cc(O)c(OC)c(C#N)c1.
What is the InChIKey of 3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile?
The InChIKey is COQOAPMRIZVDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-13-6-10(15)7-3-8(5-12)11(16-2)9(14)4-7/h3-4,13-14H,6H2,1-2H3.
What are the key properties of 3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile?
3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile has a molecular weight of 220.23 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methoxy-5-[2-(methylamino)acetyl]benzonitrile is sourced from PubChem (CID 117313902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).