3-hydroxy-4-isocyanobutanoic acid

C5H7NO3 — CID 58040937

IUPAC3-hydroxy-4-isocyanobutanoic acid
SMILES[C-]#[N+]CC(O)CC(=O)O
InChIInChI=1S/C5H7NO3/c1-6-3-4(7)2-5(8)9/h4,7H,2-3H2,(H,8,9)
InChIKeyQDVYLFKRYRNCAA-UHFFFAOYSA-N
MW129.12 g/mol
LogP-0.26
Rot. Bonds3

About 3-hydroxy-4-isocyanobutanoic acid

3-hydroxy-4-isocyanobutanoic acid (PubChem CID 58040937) has the molecular formula C5H7NO3 and a molecular weight of 129.12 g/mol. Its IUPAC name is 3-hydroxy-4-isocyanobutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-isocyanobutanoic acid
PubChem CID58040937
Molecular FormulaC5H7NO3
Molecular Weight129.12 g/mol
Exact Mass129.04
IUPAC Name3-hydroxy-4-isocyanobutanoic acid
SMILES[C-]#[N+]CC(O)CC(=O)O
InChIInChI=1S/C5H7NO3/c1-6-3-4(7)2-5(8)9/h4,7H,2-3H2,(H,8,9)
InChIKeyQDVYLFKRYRNCAA-UHFFFAOYSA-N
XLogP-0.26
TPSA61.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-isocyanobutanoic acid?
The IUPAC name of 3-hydroxy-4-isocyanobutanoic acid (CID 58040937) is 3-hydroxy-4-isocyanobutanoic acid.
What is the SMILES notation for 3-hydroxy-4-isocyanobutanoic acid?
The canonical SMILES for 3-hydroxy-4-isocyanobutanoic acid is [C-]#[N+]CC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-isocyanobutanoic acid?
The InChIKey is QDVYLFKRYRNCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c1-6-3-4(7)2-5(8)9/h4,7H,2-3H2,(H,8,9).
What are the key properties of 3-hydroxy-4-isocyanobutanoic acid?
3-hydroxy-4-isocyanobutanoic acid has a molecular weight of 129.12 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-isocyanobutanoic acid is sourced from PubChem (CID 58040937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).