ethyl 2-cyano-3-oxocycloheptane-1-carboxylate

C11H15NO3 — CID 12924364

IUPACethyl 2-cyano-3-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1CCCCC(=O)C1C#N
InChIInChI=1S/C11H15NO3/c1-2-15-11(14)8-5-3-4-6-10(13)9(8)7-12/h8-9H,2-6H2,1H3
InChIKeyROLWFCMYFBKOFH-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.45
Rot. Bonds2

About ethyl 2-cyano-3-oxocycloheptane-1-carboxylate

ethyl 2-cyano-3-oxocycloheptane-1-carboxylate (PubChem CID 12924364) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is ethyl 2-cyano-3-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-3-oxocycloheptane-1-carboxylate
PubChem CID12924364
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nameethyl 2-cyano-3-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1CCCCC(=O)C1C#N
InChIInChI=1S/C11H15NO3/c1-2-15-11(14)8-5-3-4-6-10(13)9(8)7-12/h8-9H,2-6H2,1H3
InChIKeyROLWFCMYFBKOFH-UHFFFAOYSA-N
XLogP1.45
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-oxocycloheptane-1-carboxylate?
The IUPAC name of ethyl 2-cyano-3-oxocycloheptane-1-carboxylate (CID 12924364) is ethyl 2-cyano-3-oxocycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 2-cyano-3-oxocycloheptane-1-carboxylate?
The canonical SMILES for ethyl 2-cyano-3-oxocycloheptane-1-carboxylate is CCOC(=O)C1CCCCC(=O)C1C#N.
What is the InChIKey of ethyl 2-cyano-3-oxocycloheptane-1-carboxylate?
The InChIKey is ROLWFCMYFBKOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-2-15-11(14)8-5-3-4-6-10(13)9(8)7-12/h8-9H,2-6H2,1H3.
What are the key properties of ethyl 2-cyano-3-oxocycloheptane-1-carboxylate?
ethyl 2-cyano-3-oxocycloheptane-1-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 12924364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).