(E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile

C11H9Cl2N3O — CID 5471688

IUPAC(E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile
SMILESCO/C(N)=C(C#N)/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2N3O/c1-17-11(15)10(5-14)16-6-7-2-3-8(12)4-9(7)13/h2-4,6H,15H2,1H3/b11-10+,16-6+
InChIKeyBCHTZNVHVIAFEG-JVXBKMQHSA-N
MW270.12 g/mol
LogP2.71
Rot. Bonds3

About (E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile

(E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile (PubChem CID 5471688) has the molecular formula C11H9Cl2N3O and a molecular weight of 270.12 g/mol. Its IUPAC name is (E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile
PubChem CID5471688
Molecular FormulaC11H9Cl2N3O
Molecular Weight270.12 g/mol
Exact Mass269.01
IUPAC Name(E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile
SMILESCO/C(N)=C(C#N)/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2N3O/c1-17-11(15)10(5-14)16-6-7-2-3-8(12)4-9(7)13/h2-4,6H,15H2,1H3/b11-10+,16-6+
InChIKeyBCHTZNVHVIAFEG-JVXBKMQHSA-N
XLogP2.71
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-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 (E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile (CID 5471688) is (E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile is CO/C(N)=C(C#N)/N=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile?
The InChIKey is BCHTZNVHVIAFEG-JVXBKMQHSA-N. The full InChI is InChI=1S/C11H9Cl2N3O/c1-17-11(15)10(5-14)16-6-7-2-3-8(12)4-9(7)13/h2-4,6H,15H2,1H3/b11-10+,16-6+.
What are the key properties of (E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile?
(E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile has a molecular weight of 270.12 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[(2,4-dichlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile is sourced from PubChem (CID 5471688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).