methyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate

C11H13NO3 — CID 59735068

IUPACmethyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C2CC2C#N)CCC(=O)C1
InChIInChI=1S/C11H13NO3/c1-15-10(14)11(3-2-8(13)5-11)9-4-7(9)6-12/h7,9H,2-5H2,1H3
InChIKeyXCEPXXVLRYUWAG-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.06
Rot. Bonds2

About methyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate

methyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate (PubChem CID 59735068) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate
PubChem CID59735068
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C2CC2C#N)CCC(=O)C1
InChIInChI=1S/C11H13NO3/c1-15-10(14)11(3-2-8(13)5-11)9-4-7(9)6-12/h7,9H,2-5H2,1H3
InChIKeyXCEPXXVLRYUWAG-UHFFFAOYSA-N
XLogP1.06
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate (CID 59735068) is methyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate is COC(=O)C1(C2CC2C#N)CCC(=O)C1.
What is the InChIKey of methyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate?
The InChIKey is XCEPXXVLRYUWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-15-10(14)11(3-2-8(13)5-11)9-4-7(9)6-12/h7,9H,2-5H2,1H3.
What are the key properties of methyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate?
methyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyanocyclopropyl)-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 59735068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).