5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile

C10H12N2O3 — CID 117297311

IUPAC5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile
SMILESCOc1cc(O)c(CCON)cc1C#N
InChIInChI=1S/C10H12N2O3/c1-14-10-5-9(13)7(2-3-15-12)4-8(10)6-11/h4-5,13H,2-3,12H2,1H3
InChIKeyQGHOMBWTHVRANS-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.71
Rot. Bonds4

About 5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile

5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile (PubChem CID 117297311) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile
PubChem CID117297311
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile
SMILESCOc1cc(O)c(CCON)cc1C#N
InChIInChI=1S/C10H12N2O3/c1-14-10-5-9(13)7(2-3-15-12)4-8(10)6-11/h4-5,13H,2-3,12H2,1H3
InChIKeyQGHOMBWTHVRANS-UHFFFAOYSA-N
XLogP0.71
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 117315274
2-(4-cyano-2,5-dimethoxyphenyl)ethyl carbamate
CID 175601576
4-[2-(2-fluorophenyl)ethoxy]-2-methoxybenzonitrile
CID 90942860
5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile
CID 131285021
5-(aminomethyl)-4-bromo-2-methoxybenzonitrile
CID 171014235
4-hydroxy-5-(1-hydroxyethyl)-2-methoxybenzonitrile
CID 117283459
4-hydroxy-5-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile
CID 117295775
4-hydroxy-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile
CID 117315555
5-(2-aminooxyethyl)-2-methoxy-3-methylbenzonitrile
CID 117294814
O-[2-(5-fluoro-2,4-dimethoxyphenyl)ethyl]hydroxylamine
CID 117306476
(5-cyano-4-hydroxy-2-methoxyphenyl)methanesulfonyl chloride
CID 117408990
ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate
CID 134614472

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile?
The IUPAC name of 5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile (CID 117297311) is 5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile.
What is the SMILES notation for 5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile?
The canonical SMILES for 5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile is COc1cc(O)c(CCON)cc1C#N.
What is the InChIKey of 5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile?
The InChIKey is QGHOMBWTHVRANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-14-10-5-9(13)7(2-3-15-12)4-8(10)6-11/h4-5,13H,2-3,12H2,1H3.
What are the key properties of 5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile?
5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile has a molecular weight of 208.22 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile is sourced from PubChem (CID 117297311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).