4-chloro-2-(methoxyamino)but-2-enoic acid

C5H8ClNO3 — CID 90898516

IUPAC4-chloro-2-(methoxyamino)but-2-enoic acid
SMILESCONC(=CCCl)C(=O)O
InChIInChI=1S/C5H8ClNO3/c1-10-7-4(2-3-6)5(8)9/h2,7H,3H2,1H3,(H,8,9)
InChIKeyIFIMYOLLPDKXKN-UHFFFAOYSA-N
MW165.58 g/mol
LogP0.34
Rot. Bonds4

About 4-chloro-2-(methoxyamino)but-2-enoic acid

4-chloro-2-(methoxyamino)but-2-enoic acid (PubChem CID 90898516) has the molecular formula C5H8ClNO3 and a molecular weight of 165.58 g/mol. Its IUPAC name is 4-chloro-2-(methoxyamino)but-2-enoic acid.

Molecular Properties

Compound Name4-chloro-2-(methoxyamino)but-2-enoic acid
PubChem CID90898516
Molecular FormulaC5H8ClNO3
Molecular Weight165.58 g/mol
Exact Mass165.02
IUPAC Name4-chloro-2-(methoxyamino)but-2-enoic acid
SMILESCONC(=CCCl)C(=O)O
InChIInChI=1S/C5H8ClNO3/c1-10-7-4(2-3-6)5(8)9/h2,7H,3H2,1H3,(H,8,9)
InChIKeyIFIMYOLLPDKXKN-UHFFFAOYSA-N
XLogP0.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.58
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 4-chloro-2-(methoxyamino)but-2-enoic acid?
The IUPAC name of 4-chloro-2-(methoxyamino)but-2-enoic acid (CID 90898516) is 4-chloro-2-(methoxyamino)but-2-enoic acid.
What is the SMILES notation for 4-chloro-2-(methoxyamino)but-2-enoic acid?
The canonical SMILES for 4-chloro-2-(methoxyamino)but-2-enoic acid is CONC(=CCCl)C(=O)O.
What is the InChIKey of 4-chloro-2-(methoxyamino)but-2-enoic acid?
The InChIKey is IFIMYOLLPDKXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO3/c1-10-7-4(2-3-6)5(8)9/h2,7H,3H2,1H3,(H,8,9).
What are the key properties of 4-chloro-2-(methoxyamino)but-2-enoic acid?
4-chloro-2-(methoxyamino)but-2-enoic acid has a molecular weight of 165.58 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(methoxyamino)but-2-enoic acid is sourced from PubChem (CID 90898516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).