1-cyanopropyl ethyl carbonate

C7H11NO3 — CID 11275141

IUPAC1-cyanopropyl ethyl carbonate
SMILESCCOC(=O)OC(C#N)CC
InChIInChI=1S/C7H11NO3/c1-3-6(5-8)11-7(9)10-4-2/h6H,3-4H2,1-2H3
InChIKeyXZLPBXXUWCAKTN-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.46
Rot. Bonds3

About 1-cyanopropyl ethyl carbonate

1-cyanopropyl ethyl carbonate (PubChem CID 11275141) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 1-cyanopropyl ethyl carbonate.

Molecular Properties

Compound Name1-cyanopropyl ethyl carbonate
PubChem CID11275141
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name1-cyanopropyl ethyl carbonate
SMILESCCOC(=O)OC(C#N)CC
InChIInChI=1S/C7H11NO3/c1-3-6(5-8)11-7(9)10-4-2/h6H,3-4H2,1-2H3
InChIKeyXZLPBXXUWCAKTN-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyanopropyl ethyl carbonate?
The IUPAC name of 1-cyanopropyl ethyl carbonate (CID 11275141) is 1-cyanopropyl ethyl carbonate.
What is the SMILES notation for 1-cyanopropyl ethyl carbonate?
The canonical SMILES for 1-cyanopropyl ethyl carbonate is CCOC(=O)OC(C#N)CC.
What is the InChIKey of 1-cyanopropyl ethyl carbonate?
The InChIKey is XZLPBXXUWCAKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-6(5-8)11-7(9)10-4-2/h6H,3-4H2,1-2H3.
What are the key properties of 1-cyanopropyl ethyl carbonate?
1-cyanopropyl ethyl carbonate has a molecular weight of 157.17 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropyl ethyl carbonate is sourced from PubChem (CID 11275141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).