(2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid

C10H10FN3O2 — CID 167042482

IUPAC(2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid
SMILES[H]/N=C(C(=N/NC)\C(=O)O)/c1ccc(F)cc1
InChIInChI=1S/C10H10FN3O2/c1-13-14-9(10(15)16)8(12)6-2-4-7(11)5-3-6/h2-5,12-13H,1H3,(H,15,16)/b12-8-,14-9+
InChIKeyUJZRUSGILGSCPC-WNEGCBGQSA-N
MW223.21 g/mol
LogP0.85
Rot. Bonds4

About (2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid

(2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid (PubChem CID 167042482) has the molecular formula C10H10FN3O2 and a molecular weight of 223.21 g/mol. Its IUPAC name is (2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid.

Molecular Properties

Compound Name(2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid
PubChem CID167042482
Molecular FormulaC10H10FN3O2
Molecular Weight223.21 g/mol
Exact Mass223.08
IUPAC Name(2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid
SMILES[H]/N=C(C(=N/NC)\C(=O)O)/c1ccc(F)cc1
InChIInChI=1S/C10H10FN3O2/c1-13-14-9(10(15)16)8(12)6-2-4-7(11)5-3-6/h2-5,12-13H,1H3,(H,15,16)/b12-8-,14-9+
InChIKeyUJZRUSGILGSCPC-WNEGCBGQSA-N
XLogP0.85
TPSA85.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid?
The IUPAC name of (2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid (CID 167042482) is (2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid.
What is the SMILES notation for (2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid?
The canonical SMILES for (2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid is [H]/N=C(C(=N/NC)\C(=O)O)/c1ccc(F)cc1.
What is the InChIKey of (2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid?
The InChIKey is UJZRUSGILGSCPC-WNEGCBGQSA-N. The full InChI is InChI=1S/C10H10FN3O2/c1-13-14-9(10(15)16)8(12)6-2-4-7(11)5-3-6/h2-5,12-13H,1H3,(H,15,16)/b12-8-,14-9+.
What are the key properties of (2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid?
(2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid has a molecular weight of 223.21 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(4-fluorophenyl)-3-imino-2-(methylhydrazinylidene)propanoic acid is sourced from PubChem (CID 167042482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).