cyanomethyl spiro[2.3]hexane-2-carboxylate

C9H11NO2 — CID 130614827

IUPACcyanomethyl spiro[2.3]hexane-2-carboxylate
SMILESN#CCOC(=O)C1CC12CCC2
InChIInChI=1S/C9H11NO2/c10-4-5-12-8(11)7-6-9(7)2-1-3-9/h7H,1-3,5-6H2
InChIKeyMTJYZJPLVHPENU-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.24
Rot. Bonds2

About cyanomethyl spiro[2.3]hexane-2-carboxylate

cyanomethyl spiro[2.3]hexane-2-carboxylate (PubChem CID 130614827) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is cyanomethyl spiro[2.3]hexane-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl spiro[2.3]hexane-2-carboxylate
PubChem CID130614827
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namecyanomethyl spiro[2.3]hexane-2-carboxylate
SMILESN#CCOC(=O)C1CC12CCC2
InChIInChI=1S/C9H11NO2/c10-4-5-12-8(11)7-6-9(7)2-1-3-9/h7H,1-3,5-6H2
InChIKeyMTJYZJPLVHPENU-UHFFFAOYSA-N
XLogP1.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyanomethyl 2,2-difluorocyclopentane-1-carboxylate
CID 130634596
methyl spiro[2.6]nonane-2-carboxylate
CID 144510342
ethyl 6-ethyl-6-azaspiro[2.5]octane-2-carboxylate
CID 144539360
(2R)-spiro[2.5]octane-2-carboxylic acid
CID 10419388
cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 130618772
ethyl 6-(oxiran-2-yl)spiro[2.5]octane-2-carboxylate
CID 166452993
cyanomethyl 2-methyloxane-3-carboxylate
CID 130694328
ethyl 5-oxaspiro[2.4]heptane-2-carboxylate
CID 130668492
cyanomethyl piperidine-2-carboxylate
CID 141438271
cyanomethyl 2-cyclohexylacetate
CID 101408563
N-(cyclopropylmethyl)spiro[2.3]hexane-2-carboxamide
CID 130606540
ethyl 5,5,7,7-tetramethylspiro[2.5]octane-2-carboxylate
CID 67102506

Frequently Asked Questions

What is the IUPAC name of cyanomethyl spiro[2.3]hexane-2-carboxylate?
The IUPAC name of cyanomethyl spiro[2.3]hexane-2-carboxylate (CID 130614827) is cyanomethyl spiro[2.3]hexane-2-carboxylate.
What is the SMILES notation for cyanomethyl spiro[2.3]hexane-2-carboxylate?
The canonical SMILES for cyanomethyl spiro[2.3]hexane-2-carboxylate is N#CCOC(=O)C1CC12CCC2.
What is the InChIKey of cyanomethyl spiro[2.3]hexane-2-carboxylate?
The InChIKey is MTJYZJPLVHPENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c10-4-5-12-8(11)7-6-9(7)2-1-3-9/h7H,1-3,5-6H2.
What are the key properties of cyanomethyl spiro[2.3]hexane-2-carboxylate?
cyanomethyl spiro[2.3]hexane-2-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl spiro[2.3]hexane-2-carboxylate is sourced from PubChem (CID 130614827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).