cyanomethyl 2-methyloxane-3-carboxylate

C9H13NO3 — CID 130694328

IUPACcyanomethyl 2-methyloxane-3-carboxylate
SMILESCC1OCCCC1C(=O)OCC#N
InChIInChI=1S/C9H13NO3/c1-7-8(3-2-5-12-7)9(11)13-6-4-10/h7-8H,2-3,5-6H2,1H3
InChIKeyKPYPPONMXKRSJJ-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.87
Rot. Bonds2

About cyanomethyl 2-methyloxane-3-carboxylate

cyanomethyl 2-methyloxane-3-carboxylate (PubChem CID 130694328) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is cyanomethyl 2-methyloxane-3-carboxylate.

Molecular Properties

Compound Namecyanomethyl 2-methyloxane-3-carboxylate
PubChem CID130694328
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namecyanomethyl 2-methyloxane-3-carboxylate
SMILESCC1OCCCC1C(=O)OCC#N
InChIInChI=1S/C9H13NO3/c1-7-8(3-2-5-12-7)9(11)13-6-4-10/h7-8H,2-3,5-6H2,1H3
InChIKeyKPYPPONMXKRSJJ-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

cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 130618772
ethyl (2R,3S)-2-propan-2-yloxane-3-carboxylate
CID 98010252
(2S,3S)-N-hydroxy-2-methyloxane-3-carboxamide
CID 130892243
(2R,3R)-N-ethyl-N-(2-hydroxyethyl)-2-methyloxane-3-carboxamide
CID 129399564
(2R,3S)-N-ethyl-N-(2-hydroxyethyl)-2-methyloxane-3-carboxamide
CID 129399565
cyanomethyl spiro[2.3]hexane-2-carboxylate
CID 130614827
trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate
CID 71407745
cyanomethyl piperidine-2-carboxylate
CID 141438271
diethyl carbonate;2-methyloxolane
CID 174662331
(2-ethylcyclohexyl)-(2-methyloxolan-3-yl)methanone
CID 114973777
cyanomethyl 2,2-difluorocyclopentane-1-carboxylate
CID 130634596
(2R,3S)-N-(2-amino-2-oxoethyl)-2-methyl-N-(2-methylpropyl)oxane-3-carboxamide
CID 129399481

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-methyloxane-3-carboxylate?
The IUPAC name of cyanomethyl 2-methyloxane-3-carboxylate (CID 130694328) is cyanomethyl 2-methyloxane-3-carboxylate.
What is the SMILES notation for cyanomethyl 2-methyloxane-3-carboxylate?
The canonical SMILES for cyanomethyl 2-methyloxane-3-carboxylate is CC1OCCCC1C(=O)OCC#N.
What is the InChIKey of cyanomethyl 2-methyloxane-3-carboxylate?
The InChIKey is KPYPPONMXKRSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7-8(3-2-5-12-7)9(11)13-6-4-10/h7-8H,2-3,5-6H2,1H3.
What are the key properties of cyanomethyl 2-methyloxane-3-carboxylate?
cyanomethyl 2-methyloxane-3-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 cyanomethyl 2-methyloxane-3-carboxylate is sourced from PubChem (CID 130694328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).