ethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate

C9H11NO3 — CID 14007024

IUPACethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C#N)CC1C(C)=O
InChIInChI=1S/C9H11NO3/c1-3-13-8(12)9(5-10)4-7(9)6(2)11/h7H,3-4H2,1-2H3
InChIKeyZRYUIEZCPXYVQB-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.67
Rot. Bonds3

About ethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate

ethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate (PubChem CID 14007024) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate
PubChem CID14007024
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nameethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C#N)CC1C(C)=O
InChIInChI=1S/C9H11NO3/c1-3-13-8(12)9(5-10)4-7(9)6(2)11/h7H,3-4H2,1-2H3
InChIKeyZRYUIEZCPXYVQB-UHFFFAOYSA-N
XLogP0.67
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate (CID 14007024) is ethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate is CCOC(=O)C1(C#N)CC1C(C)=O.
What is the InChIKey of ethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate?
The InChIKey is ZRYUIEZCPXYVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-3-13-8(12)9(5-10)4-7(9)6(2)11/h7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate?
ethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-1-cyanocyclopropane-1-carboxylate is sourced from PubChem (CID 14007024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).