3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride

C11H14ClN3O — CID 88781423

IUPAC3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride
SMILESCCNc1ccc(CC(C#N)N=O)cc1.Cl
InChIInChI=1S/C11H13N3O.ClH/c1-2-13-10-5-3-9(4-6-10)7-11(8-12)14-15;/h3-6,11,13H,2,7H2,1H3;1H
InChIKeyDGTOBUNSJAQQCM-UHFFFAOYSA-N
MW239.71 g/mol
LogP2.74
Rot. Bonds5

About 3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride

3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride (PubChem CID 88781423) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride.

Molecular Properties

Compound Name3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride
PubChem CID88781423
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride
SMILESCCNc1ccc(CC(C#N)N=O)cc1.Cl
InChIInChI=1S/C11H13N3O.ClH/c1-2-13-10-5-3-9(4-6-10)7-11(8-12)14-15;/h3-6,11,13H,2,7H2,1H3;1H
InChIKeyDGTOBUNSJAQQCM-UHFFFAOYSA-N
XLogP2.74
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride?
The IUPAC name of 3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride (CID 88781423) is 3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride.
What is the SMILES notation for 3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride?
The canonical SMILES for 3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride is CCNc1ccc(CC(C#N)N=O)cc1.Cl.
What is the InChIKey of 3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride?
The InChIKey is DGTOBUNSJAQQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O.ClH/c1-2-13-10-5-3-9(4-6-10)7-11(8-12)14-15;/h3-6,11,13H,2,7H2,1H3;1H.
What are the key properties of 3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride?
3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride has a molecular weight of 239.71 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylamino)phenyl]-2-nitrosopropanenitrile;hydrochloride is sourced from PubChem (CID 88781423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).