butan-2-yl cyanate

C5H9NO — CID 550669

IUPACbutan-2-yl cyanate
SMILESCCC(C)OC#N
InChIInChI=1S/C5H9NO/c1-3-5(2)7-4-6/h5H,3H2,1-2H3
InChIKeyDYGSSPHDQVPDJP-UHFFFAOYSA-N
MW99.13 g/mol
LogP1.28
Rot. Bonds2

About butan-2-yl cyanate

butan-2-yl cyanate (PubChem CID 550669) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is butan-2-yl cyanate.

Molecular Properties

Compound Namebutan-2-yl cyanate
PubChem CID550669
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Namebutan-2-yl cyanate
SMILESCCC(C)OC#N
InChIInChI=1S/C5H9NO/c1-3-5(2)7-4-6/h5H,3H2,1-2H3
InChIKeyDYGSSPHDQVPDJP-UHFFFAOYSA-N
XLogP1.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl cyanate?
The IUPAC name of butan-2-yl cyanate (CID 550669) is butan-2-yl cyanate.
What is the SMILES notation for butan-2-yl cyanate?
The canonical SMILES for butan-2-yl cyanate is CCC(C)OC#N.
What is the InChIKey of butan-2-yl cyanate?
The InChIKey is DYGSSPHDQVPDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO/c1-3-5(2)7-4-6/h5H,3H2,1-2H3.
What are the key properties of butan-2-yl cyanate?
butan-2-yl cyanate has a molecular weight of 99.13 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl cyanate is sourced from PubChem (CID 550669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).