4-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid

C5H7NO4 — CID 54113308

IUPAC4-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid
SMILESCN(O)C(=O)C=CC(=O)O
InChIInChI=1S/C5H7NO4/c1-6(10)4(7)2-3-5(8)9/h2-3,10H,1H3,(H,8,9)
InChIKeyNIPLCHAXTXJPHV-UHFFFAOYSA-N
MW145.11 g/mol
LogP-0.53
Rot. Bonds2

About 4-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid

4-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid (PubChem CID 54113308) has the molecular formula C5H7NO4 and a molecular weight of 145.11 g/mol. Its IUPAC name is 4-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid
PubChem CID54113308
Molecular FormulaC5H7NO4
Molecular Weight145.11 g/mol
Exact Mass145.04
IUPAC Name4-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid
SMILESCN(O)C(=O)C=CC(=O)O
InChIInChI=1S/C5H7NO4/c1-6(10)4(7)2-3-5(8)9/h2-3,10H,1H3,(H,8,9)
InChIKeyNIPLCHAXTXJPHV-UHFFFAOYSA-N
XLogP-0.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid (CID 54113308) is 4-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid is CN(O)C(=O)C=CC(=O)O.
What is the InChIKey of 4-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is NIPLCHAXTXJPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4/c1-6(10)4(7)2-3-5(8)9/h2-3,10H,1H3,(H,8,9).
What are the key properties of 4-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid?
4-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 145.11 g/mol, XLogP of -0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(methyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54113308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).