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

C7H9NO4 — CID 126704485

IUPAC(Z)-4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid
SMILESC=CCNOC(=O)/C=C\C(=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)/b4-3-
InChIKeySYWLIYWCJCMQKH-ARJAWSKDSA-N
MW171.15 g/mol
LogP-0.14
Rot. Bonds5

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

(Z)-4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid (PubChem CID 126704485) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is (Z)-4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid
PubChem CID126704485
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name(Z)-4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid
SMILESC=CCNOC(=O)/C=C\C(=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)/b4-3-
InChIKeySYWLIYWCJCMQKH-ARJAWSKDSA-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'}

Analyze (Z)-4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid (CID 126704485) is (Z)-4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid is C=CCNOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid?
The InChIKey is SYWLIYWCJCMQKH-ARJAWSKDSA-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)/b4-3-.
What are the key properties of (Z)-4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid?
(Z)-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 (Z)-4-oxo-4-(prop-2-enylamino)oxybut-2-enoic acid is sourced from PubChem (CID 126704485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).