4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid

C11H12ClNO3 — CID 91216404

IUPAC4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid
SMILESCONC(=CCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3/c1-16-13-10(6-7-11(14)15)8-2-4-9(12)5-3-8/h2-6,13H,7H2,1H3,(H,14,15)
InChIKeyULOIIEOYAZGGHA-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.31
Rot. Bonds5

About 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid

4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid (PubChem CID 91216404) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid
PubChem CID91216404
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid
SMILESCONC(=CCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3/c1-16-13-10(6-7-11(14)15)8-2-4-9(12)5-3-8/h2-6,13H,7H2,1H3,(H,14,15)
InChIKeyULOIIEOYAZGGHA-UHFFFAOYSA-N
XLogP2.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-Chlorophenyl)-1,2-oxazol-5-ol
CID 5056057
1-(4-chloro-3-fluorophenyl)-N-methoxyethenamine
CID 57065375
4-[4-(4-Chlorophenyl)-2-fluorophenyl]-4-(methoxyamino)but-3-enoic acid
CID 91096777
4-[4-(4-Chlorophenyl)-3-fluorophenyl]-4-(methoxyamino)but-3-enoic acid
CID 91528762
N-[1-(4-chlorophenyl)ethenylamino]oxyacetamide
CID 56990726
3-(2-Chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56993941
Methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57004507
Propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57042460
3-(3-Chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57049497
3-[1-(4-Chlorophenyl)prop-1-enylamino]oxypropanoic acid
CID 57055646
Methyl 2-[1-(4-chlorophenyl)ethenylamino]oxyacetate
CID 57056971
2-[1-(4-Chlorophenyl)ethenylamino]oxyacetic acid
CID 57101882

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid?
The IUPAC name of 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid (CID 91216404) is 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid is CONC(=CCC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid?
The InChIKey is ULOIIEOYAZGGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-16-13-10(6-7-11(14)15)8-2-4-9(12)5-3-8/h2-6,13H,7H2,1H3,(H,14,15).
What are the key properties of 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid?
4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid has a molecular weight of 241.67 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-(methoxyamino)but-3-enoic acid is sourced from PubChem (CID 91216404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).