(E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid

C9H9Cl2N3O3 — CID 139449306

IUPAC(E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid
SMILESNN/C(Oc1ccc(Cl)c(Cl)c1)=C(\N)C(=O)O
InChIInChI=1S/C9H9Cl2N3O3/c10-5-2-1-4(3-6(5)11)17-8(14-13)7(12)9(15)16/h1-3,14H,12-13H2,(H,15,16)/b8-7+
InChIKeyPGQUPEOOVWTKAS-BQYQJAHWSA-N
MW278.10 g/mol
LogP1.05
Rot. Bonds4

About (E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid

(E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid (PubChem CID 139449306) has the molecular formula C9H9Cl2N3O3 and a molecular weight of 278.10 g/mol. Its IUPAC name is (E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid
PubChem CID139449306
Molecular FormulaC9H9Cl2N3O3
Molecular Weight278.10 g/mol
Exact Mass277.00
IUPAC Name(E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid
SMILESNN/C(Oc1ccc(Cl)c(Cl)c1)=C(\N)C(=O)O
InChIInChI=1S/C9H9Cl2N3O3/c10-5-2-1-4(3-6(5)11)17-8(14-13)7(12)9(15)16/h1-3,14H,12-13H2,(H,15,16)/b8-7+
InChIKeyPGQUPEOOVWTKAS-BQYQJAHWSA-N
XLogP1.05
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.10
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(E)-2-amino-3-hydrazinyl-3-(4-pyrimidin-5-ylphenoxy)prop-2-enoic acid
CID 153390918
(E)-2-amino-3-[4-(2-fluoro-6-methyl-3-pyridinyl)-3-methylphenoxy]-3-hydrazinylprop-2-enoic acid
CID 153390883
(3,4-dichlorophenyl) 2-chloroacetate
CID 532462
(3,4-dichlorophenyl) 2-amino-2-methylpropanoate
CID 90947932
(3,4-dichlorophenyl) (E)-but-2-enoate
CID 12664415
(3,4-dichlorophenyl) 3-methylbut-2-enoate
CID 532360
3-[(3,4-dichlorophenoxy)methyl]benzohydrazide
CID 63575567
(3,4-dichlorophenyl) naphthalene-2-carboxylate
CID 7959552
(3,4-dichlorophenyl) 2-methylpentanoate
CID 91695915
(3,4-dichlorophenyl) N-(cyanomethyl)carbamate
CID 116819787
(3,4-dichlorophenyl) N-(3-hydroxypropyl)carbamate
CID 116819713
(E)-2-amino-3-[[4-(2-chlorophenyl)phenyl]methoxy]-3-hydrazinylprop-2-enoic acid
CID 153336943

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid (CID 139449306) is (E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid is NN/C(Oc1ccc(Cl)c(Cl)c1)=C(\N)C(=O)O.
What is the InChIKey of (E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid?
The InChIKey is PGQUPEOOVWTKAS-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H9Cl2N3O3/c10-5-2-1-4(3-6(5)11)17-8(14-13)7(12)9(15)16/h1-3,14H,12-13H2,(H,15,16)/b8-7+.
What are the key properties of (E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid?
(E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid has a molecular weight of 278.10 g/mol, XLogP of 1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(3,4-dichlorophenoxy)-3-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 139449306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).