4-(hydroxyamino)-3-methylbut-2-enoic acid

C5H9NO3 — CID 103282676

IUPAC4-(hydroxyamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNO
InChIInChI=1S/C5H9NO3/c1-4(3-6-9)2-5(7)8/h2,6,9H,3H2,1H3,(H,7,8)
InChIKeyHYKYQOCKIHLAQA-UHFFFAOYSA-N
MW131.13 g/mol
LogP-0.00
Rot. Bonds3

About 4-(hydroxyamino)-3-methylbut-2-enoic acid

4-(hydroxyamino)-3-methylbut-2-enoic acid (PubChem CID 103282676) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 4-(hydroxyamino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(hydroxyamino)-3-methylbut-2-enoic acid
PubChem CID103282676
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name4-(hydroxyamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNO
InChIInChI=1S/C5H9NO3/c1-4(3-6-9)2-5(7)8/h2,6,9H,3H2,1H3,(H,7,8)
InChIKeyHYKYQOCKIHLAQA-UHFFFAOYSA-N
XLogP-0.00
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(hydroxyamino)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(hydroxyamino)-3-methylbut-2-enoic acid (CID 103282676) is 4-(hydroxyamino)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(hydroxyamino)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(hydroxyamino)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNO.
What is the InChIKey of 4-(hydroxyamino)-3-methylbut-2-enoic acid?
The InChIKey is HYKYQOCKIHLAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-4(3-6-9)2-5(7)8/h2,6,9H,3H2,1H3,(H,7,8).
What are the key properties of 4-(hydroxyamino)-3-methylbut-2-enoic acid?
4-(hydroxyamino)-3-methylbut-2-enoic acid has a molecular weight of 131.13 g/mol, XLogP of -0.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103282676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).