1-cyanopropan-2-yl methyl carbonate

C6H9NO3 — CID 87980429

IUPAC1-cyanopropan-2-yl methyl carbonate
SMILESCOC(=O)OC(C)CC#N
InChIInChI=1S/C6H9NO3/c1-5(3-4-7)10-6(8)9-2/h5H,3H2,1-2H3
InChIKeyJLAOPDMMHDRZBZ-UHFFFAOYSA-N
MW143.14 g/mol
LogP1.07
Rot. Bonds2

About 1-cyanopropan-2-yl methyl carbonate

1-cyanopropan-2-yl methyl carbonate (PubChem CID 87980429) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 1-cyanopropan-2-yl methyl carbonate.

Molecular Properties

Compound Name1-cyanopropan-2-yl methyl carbonate
PubChem CID87980429
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name1-cyanopropan-2-yl methyl carbonate
SMILESCOC(=O)OC(C)CC#N
InChIInChI=1S/C6H9NO3/c1-5(3-4-7)10-6(8)9-2/h5H,3H2,1-2H3
InChIKeyJLAOPDMMHDRZBZ-UHFFFAOYSA-N
XLogP1.07
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyanopropan-2-yl methyl carbonate?
The IUPAC name of 1-cyanopropan-2-yl methyl carbonate (CID 87980429) is 1-cyanopropan-2-yl methyl carbonate.
What is the SMILES notation for 1-cyanopropan-2-yl methyl carbonate?
The canonical SMILES for 1-cyanopropan-2-yl methyl carbonate is COC(=O)OC(C)CC#N.
What is the InChIKey of 1-cyanopropan-2-yl methyl carbonate?
The InChIKey is JLAOPDMMHDRZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-5(3-4-7)10-6(8)9-2/h5H,3H2,1-2H3.
What are the key properties of 1-cyanopropan-2-yl methyl carbonate?
1-cyanopropan-2-yl methyl carbonate has a molecular weight of 143.14 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropan-2-yl methyl carbonate is sourced from PubChem (CID 87980429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).