4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid

C7H9NO4 — CID 123153960

IUPAC4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid
SMILESC=CCNOC(=O)C=CC(=O)O
InChIInChI=1S/C7H9NO4/c1-2-5-8-12-7(11)4-3-6(9)10/h2-4,8H,1,5H2,(H,9,10)
InChIKeySYWLIYWCJCMQKH-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.14
Rot. Bonds5

About 4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid

4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid (PubChem CID 123153960) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid
PubChem CID123153960
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid
SMILESC=CCNOC(=O)C=CC(=O)O
InChIInChI=1S/C7H9NO4/c1-2-5-8-12-7(11)4-3-6(9)10/h2-4,8H,1,5H2,(H,9,10)
InChIKeySYWLIYWCJCMQKH-UHFFFAOYSA-N
XLogP-0.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid?
The IUPAC name of 4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid (CID 123153960) is 4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid?
The canonical SMILES for 4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid is C=CCNOC(=O)C=CC(=O)O.
What is the InChIKey of 4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid?
The InChIKey is SYWLIYWCJCMQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-2-5-8-12-7(11)4-3-6(9)10/h2-4,8H,1,5H2,(H,9,10).
What are the key properties of 4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid?
4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid has a molecular weight of 171.15 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid is sourced from PubChem (CID 123153960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).