2-aminobutan-2-yl cyanate

C5H10N2O — CID 122650825

IUPAC2-aminobutan-2-yl cyanate
SMILESCCC(C)(N)OC#N
InChIInChI=1S/C5H10N2O/c1-3-5(2,7)8-4-6/h3,7H2,1-2H3
InChIKeyDLRJULGONMVRDM-UHFFFAOYSA-N
MW114.15 g/mol
LogP0.57
Rot. Bonds2

About 2-aminobutan-2-yl cyanate

2-aminobutan-2-yl cyanate (PubChem CID 122650825) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is 2-aminobutan-2-yl cyanate.

Molecular Properties

Compound Name2-aminobutan-2-yl cyanate
PubChem CID122650825
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Name2-aminobutan-2-yl cyanate
SMILESCCC(C)(N)OC#N
InChIInChI=1S/C5H10N2O/c1-3-5(2,7)8-4-6/h3,7H2,1-2H3
InChIKeyDLRJULGONMVRDM-UHFFFAOYSA-N
XLogP0.57
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminobutan-2-yl cyanate?
The IUPAC name of 2-aminobutan-2-yl cyanate (CID 122650825) is 2-aminobutan-2-yl cyanate.
What is the SMILES notation for 2-aminobutan-2-yl cyanate?
The canonical SMILES for 2-aminobutan-2-yl cyanate is CCC(C)(N)OC#N.
What is the InChIKey of 2-aminobutan-2-yl cyanate?
The InChIKey is DLRJULGONMVRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O/c1-3-5(2,7)8-4-6/h3,7H2,1-2H3.
What are the key properties of 2-aminobutan-2-yl cyanate?
2-aminobutan-2-yl cyanate has a molecular weight of 114.15 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutan-2-yl cyanate is sourced from PubChem (CID 122650825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).