cyanomethyl 2-methylpropyl carbonate

C7H11NO3 — CID 155712779

IUPACcyanomethyl 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OCC#N
InChIInChI=1S/C7H11NO3/c1-6(2)5-11-7(9)10-4-3-8/h6H,4-5H2,1-2H3
InChIKeyVJAAHKHMFJAKFB-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.32
Rot. Bonds3

About cyanomethyl 2-methylpropyl carbonate

cyanomethyl 2-methylpropyl carbonate (PubChem CID 155712779) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is cyanomethyl 2-methylpropyl carbonate.

Molecular Properties

Compound Namecyanomethyl 2-methylpropyl carbonate
PubChem CID155712779
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namecyanomethyl 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OCC#N
InChIInChI=1S/C7H11NO3/c1-6(2)5-11-7(9)10-4-3-8/h6H,4-5H2,1-2H3
InChIKeyVJAAHKHMFJAKFB-UHFFFAOYSA-N
XLogP1.32
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-methylpropyl carbonate?
The IUPAC name of cyanomethyl 2-methylpropyl carbonate (CID 155712779) is cyanomethyl 2-methylpropyl carbonate.
What is the SMILES notation for cyanomethyl 2-methylpropyl carbonate?
The canonical SMILES for cyanomethyl 2-methylpropyl carbonate is CC(C)COC(=O)OCC#N.
What is the InChIKey of cyanomethyl 2-methylpropyl carbonate?
The InChIKey is VJAAHKHMFJAKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-6(2)5-11-7(9)10-4-3-8/h6H,4-5H2,1-2H3.
What are the key properties of cyanomethyl 2-methylpropyl carbonate?
cyanomethyl 2-methylpropyl carbonate has a molecular weight of 157.17 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-methylpropyl carbonate is sourced from PubChem (CID 155712779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).