ethyl 2-cyanooxane-4-carboxylate

C9H13NO3 — CID 141110064

IUPACethyl 2-cyanooxane-4-carboxylate
SMILESCCOC(=O)C1CCOC(C#N)C1
InChIInChI=1S/C9H13NO3/c1-2-12-9(11)7-3-4-13-8(5-7)6-10/h7-8H,2-5H2,1H3
InChIKeyOMXJJKIDRSLNTD-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.87
Rot. Bonds2

About ethyl 2-cyanooxane-4-carboxylate

ethyl 2-cyanooxane-4-carboxylate (PubChem CID 141110064) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 2-cyanooxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyanooxane-4-carboxylate
PubChem CID141110064
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nameethyl 2-cyanooxane-4-carboxylate
SMILESCCOC(=O)C1CCOC(C#N)C1
InChIInChI=1S/C9H13NO3/c1-2-12-9(11)7-3-4-13-8(5-7)6-10/h7-8H,2-5H2,1H3
InChIKeyOMXJJKIDRSLNTD-UHFFFAOYSA-N
XLogP0.87
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyloxane-4-carboxylate
CID 131105017
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
CID 125113083
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
trans-ethyl (1R,3R)-3-ethoxycyclopentane-1-carboxylate
CID 125113084
ethyl (2R,4S)-4-aminooxane-2-carboxylate
CID 170901195
ethyl 4-aminooxane-2-carboxylate
CID 131498894
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
diethyl (3S,5R)-piperidine-3,5-dicarboxylate
CID 66523120
ethyl 5-methyloxolane-3-carboxylate
CID 114826154
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyanooxane-4-carboxylate?
The IUPAC name of ethyl 2-cyanooxane-4-carboxylate (CID 141110064) is ethyl 2-cyanooxane-4-carboxylate.
What is the SMILES notation for ethyl 2-cyanooxane-4-carboxylate?
The canonical SMILES for ethyl 2-cyanooxane-4-carboxylate is CCOC(=O)C1CCOC(C#N)C1.
What is the InChIKey of ethyl 2-cyanooxane-4-carboxylate?
The InChIKey is OMXJJKIDRSLNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-12-9(11)7-3-4-13-8(5-7)6-10/h7-8H,2-5H2,1H3.
What are the key properties of ethyl 2-cyanooxane-4-carboxylate?
ethyl 2-cyanooxane-4-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyanooxane-4-carboxylate is sourced from PubChem (CID 141110064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).