cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate

C9H11NO3 — CID 130618772

IUPACcyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESN#CCOC(=O)C1C2CCCOC21
InChIInChI=1S/C9H11NO3/c10-3-5-13-9(11)7-6-2-1-4-12-8(6)7/h6-8H,1-2,4-5H2
InChIKeyKWJCHZORJICZHK-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.48
Rot. Bonds2

About cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate

cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 130618772) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Namecyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID130618772
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namecyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESN#CCOC(=O)C1C2CCCOC21
InChIInChI=1S/C9H11NO3/c10-3-5-13-9(11)7-6-2-1-4-12-8(6)7/h6-8H,1-2,4-5H2
InChIKeyKWJCHZORJICZHK-UHFFFAOYSA-N
XLogP0.48
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 101004956
cyanomethyl 2-methyloxane-3-carboxylate
CID 130694328
ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 10487113
2-oxabicyclo[4.1.0]heptane-7-carboxamide
CID 69124990
cyanomethyl piperidine-2-carboxylate
CID 141438271
cyanomethyl spiro[2.3]hexane-2-carboxylate
CID 130614827
ethyl (1S,2R,7S,8R,9R)-3-oxa-10-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene-8-carboxylate
CID 102515997
cyanomethyl 2,2-difluorocyclopentane-1-carboxylate
CID 130634596
methyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate
CID 115536593
cyanomethyl cyclopent-2-ene-1-carboxylate
CID 167484011
ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate
CID 100978491
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-1-cyanomethanesulfonamide
CID 66212129

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate (CID 130618772) is cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate is N#CCOC(=O)C1C2CCCOC21.
What is the InChIKey of cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is KWJCHZORJICZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c10-3-5-13-9(11)7-6-2-1-4-12-8(6)7/h6-8H,1-2,4-5H2.
What are the key properties of cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate?
cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 130618772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).