2-(2-amino-2-oxoethylidene)pent-4-enoic acid

C7H9NO3 — CID 54432451

IUPAC2-(2-amino-2-oxoethylidene)pent-4-enoic acid
SMILESC=CCC(=CC(N)=O)C(=O)O
InChIInChI=1S/C7H9NO3/c1-2-3-5(7(10)11)4-6(8)9/h2,4H,1,3H2,(H2,8,9)(H,10,11)
InChIKeyWIKQIRPPRWWVTR-UHFFFAOYSA-N
MW155.15 g/mol
LogP0.06
Rot. Bonds4

About 2-(2-amino-2-oxoethylidene)pent-4-enoic acid

2-(2-amino-2-oxoethylidene)pent-4-enoic acid (PubChem CID 54432451) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethylidene)pent-4-enoic acid.

Molecular Properties

Compound Name2-(2-amino-2-oxoethylidene)pent-4-enoic acid
PubChem CID54432451
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name2-(2-amino-2-oxoethylidene)pent-4-enoic acid
SMILESC=CCC(=CC(N)=O)C(=O)O
InChIInChI=1S/C7H9NO3/c1-2-3-5(7(10)11)4-6(8)9/h2,4H,1,3H2,(H2,8,9)(H,10,11)
InChIKeyWIKQIRPPRWWVTR-UHFFFAOYSA-N
XLogP0.06
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethylidene)pent-4-enoic acid?
The IUPAC name of 2-(2-amino-2-oxoethylidene)pent-4-enoic acid (CID 54432451) is 2-(2-amino-2-oxoethylidene)pent-4-enoic acid.
What is the SMILES notation for 2-(2-amino-2-oxoethylidene)pent-4-enoic acid?
The canonical SMILES for 2-(2-amino-2-oxoethylidene)pent-4-enoic acid is C=CCC(=CC(N)=O)C(=O)O.
What is the InChIKey of 2-(2-amino-2-oxoethylidene)pent-4-enoic acid?
The InChIKey is WIKQIRPPRWWVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-2-3-5(7(10)11)4-6(8)9/h2,4H,1,3H2,(H2,8,9)(H,10,11).
What are the key properties of 2-(2-amino-2-oxoethylidene)pent-4-enoic acid?
2-(2-amino-2-oxoethylidene)pent-4-enoic acid has a molecular weight of 155.15 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethylidene)pent-4-enoic acid is sourced from PubChem (CID 54432451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).