4-carboxyiminopentanoic acid

C6H9NO4 — CID 91203926

IUPAC4-carboxyiminopentanoic acid
SMILESCC(CCC(=O)O)=NC(=O)O
InChIInChI=1S/C6H9NO4/c1-4(7-6(10)11)2-3-5(8)9/h2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyJURCQCOLKGOKCV-UHFFFAOYSA-N
MW159.14 g/mol
LogP0.99
Rot. Bonds3

About 4-carboxyiminopentanoic acid

4-carboxyiminopentanoic acid (PubChem CID 91203926) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 4-carboxyiminopentanoic acid.

Molecular Properties

Compound Name4-carboxyiminopentanoic acid
PubChem CID91203926
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name4-carboxyiminopentanoic acid
SMILESCC(CCC(=O)O)=NC(=O)O
InChIInChI=1S/C6H9NO4/c1-4(7-6(10)11)2-3-5(8)9/h2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyJURCQCOLKGOKCV-UHFFFAOYSA-N
XLogP0.99
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-carboxyiminopentanoic acid?
The IUPAC name of 4-carboxyiminopentanoic acid (CID 91203926) is 4-carboxyiminopentanoic acid.
What is the SMILES notation for 4-carboxyiminopentanoic acid?
The canonical SMILES for 4-carboxyiminopentanoic acid is CC(CCC(=O)O)=NC(=O)O.
What is the InChIKey of 4-carboxyiminopentanoic acid?
The InChIKey is JURCQCOLKGOKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-4(7-6(10)11)2-3-5(8)9/h2-3H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 4-carboxyiminopentanoic acid?
4-carboxyiminopentanoic acid has a molecular weight of 159.14 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxyiminopentanoic acid is sourced from PubChem (CID 91203926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).