4-(cyanoamino)butanoic acid

C5H8N2O2 — CID 90995347

IUPAC4-(cyanoamino)butanoic acid
SMILESN#CNCCCC(=O)O
InChIInChI=1S/C5H8N2O2/c6-4-7-3-1-2-5(8)9/h7H,1-3H2,(H,8,9)
InChIKeyBICHTPRZBKQHHT-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.08
Rot. Bonds4

About 4-(cyanoamino)butanoic acid

4-(cyanoamino)butanoic acid (PubChem CID 90995347) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 4-(cyanoamino)butanoic acid.

Molecular Properties

Compound Name4-(cyanoamino)butanoic acid
PubChem CID90995347
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name4-(cyanoamino)butanoic acid
SMILESN#CNCCCC(=O)O
InChIInChI=1S/C5H8N2O2/c6-4-7-3-1-2-5(8)9/h7H,1-3H2,(H,8,9)
InChIKeyBICHTPRZBKQHHT-UHFFFAOYSA-N
XLogP-0.08
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyanoamino)butanoic acid?
The IUPAC name of 4-(cyanoamino)butanoic acid (CID 90995347) is 4-(cyanoamino)butanoic acid.
What is the SMILES notation for 4-(cyanoamino)butanoic acid?
The canonical SMILES for 4-(cyanoamino)butanoic acid is N#CNCCCC(=O)O.
What is the InChIKey of 4-(cyanoamino)butanoic acid?
The InChIKey is BICHTPRZBKQHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c6-4-7-3-1-2-5(8)9/h7H,1-3H2,(H,8,9).
What are the key properties of 4-(cyanoamino)butanoic acid?
4-(cyanoamino)butanoic acid has a molecular weight of 128.13 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanoamino)butanoic acid is sourced from PubChem (CID 90995347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).