(E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid

C13H17N3O4 — CID 142618610

IUPAC(E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)Oc1cccc(OCC2CC2)c1
InChIInChI=1S/C13H17N3O4/c14-12(11(16-15)13(17)18)20-10-3-1-2-9(6-10)19-7-8-4-5-8/h1-3,6,8,16H,4-5,7,14-15H2,(H,17,18)/b12-11+
InChIKeyAQLLFEYQZUIPHB-VAWYXSNFSA-N
MW279.30 g/mol
LogP0.53
Rot. Bonds7

About (E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid

(E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid (PubChem CID 142618610) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid
PubChem CID142618610
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)Oc1cccc(OCC2CC2)c1
InChIInChI=1S/C13H17N3O4/c14-12(11(16-15)13(17)18)20-10-3-1-2-9(6-10)19-7-8-4-5-8/h1-3,6,8,16H,4-5,7,14-15H2,(H,17,18)/b12-11+
InChIKeyAQLLFEYQZUIPHB-VAWYXSNFSA-N
XLogP0.53
TPSA119.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid (CID 142618610) is (E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid is NN/C(C(=O)O)=C(\N)Oc1cccc(OCC2CC2)c1.
What is the InChIKey of (E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid?
The InChIKey is AQLLFEYQZUIPHB-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-12(11(16-15)13(17)18)20-10-3-1-2-9(6-10)19-7-8-4-5-8/h1-3,6,8,16H,4-5,7,14-15H2,(H,17,18)/b12-11+.
What are the key properties of (E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid?
(E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-[3-(cyclopropylmethoxy)phenoxy]-2-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 142618610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).