1-cyanoethyl methyl carbonate

C5H7NO3 — CID 87981659

IUPAC1-cyanoethyl methyl carbonate
SMILESCOC(=O)OC(C)C#N
InChIInChI=1S/C5H7NO3/c1-4(3-6)9-5(7)8-2/h4H,1-2H3
InChIKeyZFWRCJQVLWBBJZ-UHFFFAOYSA-N
MW129.11 g/mol
LogP0.68
Rot. Bonds1

About 1-cyanoethyl methyl carbonate

1-cyanoethyl methyl carbonate (PubChem CID 87981659) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is 1-cyanoethyl methyl carbonate.

Molecular Properties

Compound Name1-cyanoethyl methyl carbonate
PubChem CID87981659
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name1-cyanoethyl methyl carbonate
SMILESCOC(=O)OC(C)C#N
InChIInChI=1S/C5H7NO3/c1-4(3-6)9-5(7)8-2/h4H,1-2H3
InChIKeyZFWRCJQVLWBBJZ-UHFFFAOYSA-N
XLogP0.68
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Carbonic acid cyanomethyl ester ethyl ester
CID 11513748
1-Cyanopropyl ethyl carbonate
CID 11275141
2-(Methoxymethoxy)propanedinitrile
CID 11073423
2-Cyanoethyl ethyl carbonate
CID 60012533
[(1R)-1-cyanopropyl] ethyl carbonate
CID 101208152
Tert-butyl 1-cyanopropyl carbonate
CID 11499335
5-Methyl-2-oxo-1,3-dioxolane-4-carbonitrile
CID 68995393
2-Cyanoethyl methyl carbonate
CID 85769943
Cyanomethyl methyl carbonate
CID 86052384
Bis(1-cyanoethyl) carbonate
CID 87183612
1-Cyanopropan-2-yl methyl carbonate
CID 87980429
1-Cyanoethyl 1-isocyanoethyl carbonate
CID 123329079

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl methyl carbonate?
The IUPAC name of 1-cyanoethyl methyl carbonate (CID 87981659) is 1-cyanoethyl methyl carbonate.
What is the SMILES notation for 1-cyanoethyl methyl carbonate?
The canonical SMILES for 1-cyanoethyl methyl carbonate is COC(=O)OC(C)C#N.
What is the InChIKey of 1-cyanoethyl methyl carbonate?
The InChIKey is ZFWRCJQVLWBBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c1-4(3-6)9-5(7)8-2/h4H,1-2H3.
What are the key properties of 1-cyanoethyl methyl carbonate?
1-cyanoethyl methyl carbonate has a molecular weight of 129.11 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl methyl carbonate is sourced from PubChem (CID 87981659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).