4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid

C5H7NO4 — CID 91349271

IUPAC4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid
SMILESCC(=CC(=O)NO)C(=O)O
InChIInChI=1S/C5H7NO4/c1-3(5(8)9)2-4(7)6-10/h2,10H,1H3,(H,6,7)(H,8,9)
InChIKeyLMBJHSAHDFIVHB-UHFFFAOYSA-N
MW145.11 g/mol
LogP-0.48
Rot. Bonds2

About 4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid

4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid (PubChem CID 91349271) has the molecular formula C5H7NO4 and a molecular weight of 145.11 g/mol. Its IUPAC name is 4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid
PubChem CID91349271
Molecular FormulaC5H7NO4
Molecular Weight145.11 g/mol
Exact Mass145.04
IUPAC Name4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid
SMILESCC(=CC(=O)NO)C(=O)O
InChIInChI=1S/C5H7NO4/c1-3(5(8)9)2-4(7)6-10/h2,10H,1H3,(H,6,7)(H,8,9)
InChIKeyLMBJHSAHDFIVHB-UHFFFAOYSA-N
XLogP-0.48
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
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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Related Compounds

bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
4-chloro-2-methyl-4-oxobut-2-enoic acid
CID 91524187
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
(2E)-2,5-dimethylhexa-2,4-dienoic acid
CID 18632121
(2Z)-2-[2-(hydroxyamino)-2-oxoethylidene]butanedioic acid
CID 163903254
but-2-enedioic acid;2-methylbut-2-enedioic acid
CID 173069076
4-fluoro-2,5-dimethylhexa-2,4-dienoic acid
CID 123990664
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
CID 158806773
(E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid
CID 82335562
4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid
CID 54370185
(E)-4-[4-(dimethylamino)anilino]-2-methyl-4-oxobut-2-enoic acid
CID 82335606
2-methylbut-2-enoic acid;yttrium
CID 76824008

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid (CID 91349271) is 4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid is CC(=CC(=O)NO)C(=O)O.
What is the InChIKey of 4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is LMBJHSAHDFIVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4/c1-3(5(8)9)2-4(7)6-10/h2,10H,1H3,(H,6,7)(H,8,9).
What are the key properties of 4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid?
4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 145.11 g/mol, XLogP of -0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 91349271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).