tert-butyl 1-cyanopropyl carbonate

C9H15NO3 — CID 11499335

IUPACtert-butyl 1-cyanopropyl carbonate
SMILESCCC(C#N)OC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO3/c1-5-7(6-10)12-8(11)13-9(2,3)4/h7H,5H2,1-4H3
InChIKeyZYDNLOCERONNOU-UHFFFAOYSA-N
MW185.22 g/mol
LogP2.24
Rot. Bonds2

About tert-butyl 1-cyanopropyl carbonate

tert-butyl 1-cyanopropyl carbonate (PubChem CID 11499335) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is tert-butyl 1-cyanopropyl carbonate.

Molecular Properties

Compound Nametert-butyl 1-cyanopropyl carbonate
PubChem CID11499335
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nametert-butyl 1-cyanopropyl carbonate
SMILESCCC(C#N)OC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO3/c1-5-7(6-10)12-8(11)13-9(2,3)4/h7H,5H2,1-4H3
InChIKeyZYDNLOCERONNOU-UHFFFAOYSA-N
XLogP2.24
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyanopropyl carbonate?
The IUPAC name of tert-butyl 1-cyanopropyl carbonate (CID 11499335) is tert-butyl 1-cyanopropyl carbonate.
What is the SMILES notation for tert-butyl 1-cyanopropyl carbonate?
The canonical SMILES for tert-butyl 1-cyanopropyl carbonate is CCC(C#N)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-cyanopropyl carbonate?
The InChIKey is ZYDNLOCERONNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-7(6-10)12-8(11)13-9(2,3)4/h7H,5H2,1-4H3.
What are the key properties of tert-butyl 1-cyanopropyl carbonate?
tert-butyl 1-cyanopropyl carbonate has a molecular weight of 185.22 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyanopropyl carbonate is sourced from PubChem (CID 11499335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).