(E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid

C10H12ClN3O3 — CID 142618260

IUPAC(E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid
SMILESCc1cc(Cl)cc(O/C(N)=C(/NN)C(=O)O)c1
InChIInChI=1S/C10H12ClN3O3/c1-5-2-6(11)4-7(3-5)17-9(12)8(14-13)10(15)16/h2-4,14H,12-13H2,1H3,(H,15,16)/b9-8+
InChIKeyPSIUXQRFZNPRBX-CMDGGOBGSA-N
MW257.68 g/mol
LogP0.70
Rot. Bonds4

About (E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid

(E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid (PubChem CID 142618260) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is (E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid
PubChem CID142618260
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Name(E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid
SMILESCc1cc(Cl)cc(O/C(N)=C(/NN)C(=O)O)c1
InChIInChI=1S/C10H12ClN3O3/c1-5-2-6(11)4-7(3-5)17-9(12)8(14-13)10(15)16/h2-4,14H,12-13H2,1H3,(H,15,16)/b9-8+
InChIKeyPSIUXQRFZNPRBX-CMDGGOBGSA-N
XLogP0.70
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 50.70
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'}

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Related Compounds

(3-chloro-5-methylphenyl) 2-sulfanylacetate
CID 88721452
(E)-3-amino-2-hydrazinyl-3-quinolin-7-yloxyprop-2-enoic acid
CID 142617718
(E)-3-amino-3-[3-chloro-4-(4-piperidin-1-ylphenyl)phenoxy]-2-hydrazinylprop-2-enoic acid
CID 142618815
(3,5-dimethylphenyl) carbonochloridate
CID 22026189
2-(3-chloro-5-methylphenyl)-2-(methylamino)acetamide
CID 130785554
bis(3,5-dichlorophenyl) carbonate
CID 139771619
(3,5-dichlorophenyl) 2-methyl-3-(methylamino)propanoate
CID 174966426
methyl 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate
CID 117305837
(3,5-dimethylphenyl) N-methylcarbamate
CID 17563
(E)-3-amino-3-[(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-hydrazinylprop-2-enoic acid
CID 142618173
2-(3-chloro-5-methylbenzoyl)oxyacetic acid
CID 137421993
(3,5-dichlorophenyl) N-tert-butylcarbamate
CID 174575887

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid (CID 142618260) is (E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid is Cc1cc(Cl)cc(O/C(N)=C(/NN)C(=O)O)c1.
What is the InChIKey of (E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid?
The InChIKey is PSIUXQRFZNPRBX-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c1-5-2-6(11)4-7(3-5)17-9(12)8(14-13)10(15)16/h2-4,14H,12-13H2,1H3,(H,15,16)/b9-8+.
What are the key properties of (E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid?
(E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid has a molecular weight of 257.68 g/mol, XLogP of 0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-(3-chloro-5-methylphenoxy)-2-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 142618260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).