4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile

C12H13N3O2 — CID 156801503

IUPAC4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(N)c(CCOCCO)cc1C#N
InChIInChI=1S/C12H13N3O2/c13-7-10-5-9(1-3-17-4-2-16)12(15)6-11(10)8-14/h5-6,16H,1-4,15H2
InChIKeyOIKFHVPHJYLIJI-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.56
Rot. Bonds5

About 4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile

4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile (PubChem CID 156801503) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile
PubChem CID156801503
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(N)c(CCOCCO)cc1C#N
InChIInChI=1S/C12H13N3O2/c13-7-10-5-9(1-3-17-4-2-16)12(15)6-11(10)8-14/h5-6,16H,1-4,15H2
InChIKeyOIKFHVPHJYLIJI-UHFFFAOYSA-N
XLogP0.56
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethoxy)ethanol;dihydrate
CID 22572092
2-[2-[4,5-diamino-2-[2-(2-hydroxyethoxy)ethoxy]phenoxy]ethoxy]ethanol
CID 163651325
2-chloro-4-[2-(2-hydroxyethoxy)ethoxy]benzonitrile
CID 102674632
2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile
CID 106308832
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-(3-cyanophenyl)acetate
CID 166304182
2-amino-6-(2-hydroxyethoxy)pyridine-3,5-dicarbonitrile
CID 175961135
2-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62499274
2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 61070703
2-[2-(2-aminophenyl)ethoxy]-5-bromobenzonitrile
CID 102902840
5-amino-2-(5-hydroxypentoxy)benzonitrile
CID 62227075
2-amino-4,5-diethylbenzonitrile
CID 91354331
3-amino-6-[2-(2-hydroxyethoxy)ethylamino]pyridine-2-carbonitrile
CID 103468258

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile (CID 156801503) is 4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile is N#Cc1cc(N)c(CCOCCO)cc1C#N.
What is the InChIKey of 4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile?
The InChIKey is OIKFHVPHJYLIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-7-10-5-9(1-3-17-4-2-16)12(15)6-11(10)8-14/h5-6,16H,1-4,15H2.
What are the key properties of 4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile?
4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile has a molecular weight of 231.25 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(2-hydroxyethoxy)ethyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 156801503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).