2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid

C9H9NO4 — CID 123301525

IUPAC2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid
SMILESC=CC(=O)NC(=O)C=CC(=C)C(=O)O
InChIInChI=1S/C9H9NO4/c1-3-7(11)10-8(12)5-4-6(2)9(13)14/h3-5H,1-2H2,(H,13,14)(H,10,11,12)
InChIKeyGTKRWLORLTVMFI-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.01
Rot. Bonds4

About 2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid

2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid (PubChem CID 123301525) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid.

Molecular Properties

Compound Name2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid
PubChem CID123301525
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid
SMILESC=CC(=O)NC(=O)C=CC(=C)C(=O)O
InChIInChI=1S/C9H9NO4/c1-3-7(11)10-8(12)5-4-6(2)9(13)14/h3-5H,1-2H2,(H,13,14)(H,10,11,12)
InChIKeyGTKRWLORLTVMFI-UHFFFAOYSA-N
XLogP0.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid?
The IUPAC name of 2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid (CID 123301525) is 2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid.
What is the SMILES notation for 2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid?
The canonical SMILES for 2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid is C=CC(=O)NC(=O)C=CC(=C)C(=O)O.
What is the InChIKey of 2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid?
The InChIKey is GTKRWLORLTVMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-3-7(11)10-8(12)5-4-6(2)9(13)14/h3-5H,1-2H2,(H,13,14)(H,10,11,12).
What are the key properties of 2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid?
2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid has a molecular weight of 195.17 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5-oxo-5-(prop-2-enoylamino)pent-3-enoic acid is sourced from PubChem (CID 123301525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).