(Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile

C12H15N3O2 — CID 163274622

IUPAC(Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile
SMILESCOc1cc(N)c(/C(C)=C(\N)C#N)cc1OC
InChIInChI=1S/C12H15N3O2/c1-7(10(15)6-13)8-4-11(16-2)12(17-3)5-9(8)14/h4-5H,14-15H2,1-3H3/b10-7-
InChIKeyIZYMSBBXTWBYSE-YFHOEESVSA-N
MW233.27 g/mol
LogP1.50
Rot. Bonds3

About (Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile

(Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile (PubChem CID 163274622) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is (Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile
PubChem CID163274622
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name(Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile
SMILESCOc1cc(N)c(/C(C)=C(\N)C#N)cc1OC
InChIInChI=1S/C12H15N3O2/c1-7(10(15)6-13)8-4-11(16-2)12(17-3)5-9(8)14/h4-5H,14-15H2,1-3H3/b10-7-
InChIKeyIZYMSBBXTWBYSE-YFHOEESVSA-N
XLogP1.50
TPSA94.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile 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 (Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile?
The IUPAC name of (Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile (CID 163274622) is (Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile.
What is the SMILES notation for (Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile?
The canonical SMILES for (Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile is COc1cc(N)c(/C(C)=C(\N)C#N)cc1OC.
What is the InChIKey of (Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile?
The InChIKey is IZYMSBBXTWBYSE-YFHOEESVSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-7(10(15)6-13)8-4-11(16-2)12(17-3)5-9(8)14/h4-5H,14-15H2,1-3H3/b10-7-.
What are the key properties of (Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile?
(Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile has a molecular weight of 233.27 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile is sourced from PubChem (CID 163274622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).