cyano 2-methyloxane-4-carboxylate

C8H11NO3 — CID 123726921

IUPACcyano 2-methyloxane-4-carboxylate
SMILESCC1CC(C(=O)OC#N)CCO1
InChIInChI=1S/C8H11NO3/c1-6-4-7(2-3-11-6)8(10)12-5-9/h6-7H,2-4H2,1H3
InChIKeyOQERFATZEZMWEU-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.83
Rot. Bonds1

About cyano 2-methyloxane-4-carboxylate

cyano 2-methyloxane-4-carboxylate (PubChem CID 123726921) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is cyano 2-methyloxane-4-carboxylate.

Molecular Properties

Compound Namecyano 2-methyloxane-4-carboxylate
PubChem CID123726921
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namecyano 2-methyloxane-4-carboxylate
SMILESCC1CC(C(=O)OC#N)CCO1
InChIInChI=1S/C8H11NO3/c1-6-4-7(2-3-11-6)8(10)12-5-9/h6-7H,2-4H2,1H3
InChIKeyOQERFATZEZMWEU-UHFFFAOYSA-N
XLogP0.83
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-methyloxane-4-carboxylic Acid
CID 3729256
rac-(2R,4r,6S)-2,6-dimethyloxane-4-carboxylic acid
CID 59201431
rac-(2R,4R)-2-methyloxane-4-carboxylic acid
CID 905929
Fluoro 2-methyloxane-4-carboxylate
CID 114986646
ethyl 2,2-dimethyltetrahydro-2H-pyran-4-carboxylate
CID 3758901
2,2-Dimethyl-tetrahydro-pyran-4-carboxylic acid methyl ester
CID 3828665
ethyl 2-(tetrahydro-2H-pyran-3-yl)acetate
CID 13429400
2-(2-Methyloxan-3-yl)acetic acid
CID 22965761
Amino 2-methyloxane-4-carboxylate
CID 54272738
(2R)-2,6-dimethyloxane-4-carboxylic acid
CID 69262005
2,6-Dimethyloxane-4-carboxylic acid
CID 69262009
Formyl 2-methyloxane-4-carboxylate
CID 91168529

Frequently Asked Questions

What is the IUPAC name of cyano 2-methyloxane-4-carboxylate?
The IUPAC name of cyano 2-methyloxane-4-carboxylate (CID 123726921) is cyano 2-methyloxane-4-carboxylate.
What is the SMILES notation for cyano 2-methyloxane-4-carboxylate?
The canonical SMILES for cyano 2-methyloxane-4-carboxylate is CC1CC(C(=O)OC#N)CCO1.
What is the InChIKey of cyano 2-methyloxane-4-carboxylate?
The InChIKey is OQERFATZEZMWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-6-4-7(2-3-11-6)8(10)12-5-9/h6-7H,2-4H2,1H3.
What are the key properties of cyano 2-methyloxane-4-carboxylate?
cyano 2-methyloxane-4-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 2-methyloxane-4-carboxylate is sourced from PubChem (CID 123726921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).