2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C9H11NO3 — CID 117100345

IUPAC2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESN#CCC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C9H11NO3/c10-4-3-9(8(11)12)5-6-1-2-7(9)13-6/h6-7H,1-3,5H2,(H,11,12)
InChIKeyPZTQWQLNWKCITI-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.92
Rot. Bonds2

About 2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 117100345) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID117100345
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESN#CCC1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C9H11NO3/c10-4-3-9(8(11)12)5-6-1-2-7(9)13-6/h6-7H,1-3,5H2,(H,11,12)
InChIKeyPZTQWQLNWKCITI-UHFFFAOYSA-N
XLogP0.92
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 117100345) is 2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is N#CCC1(C(=O)O)CC2CCC1O2.
What is the InChIKey of 2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PZTQWQLNWKCITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c10-4-3-9(8(11)12)5-6-1-2-7(9)13-6/h6-7H,1-3,5H2,(H,11,12).
What are the key properties of 2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 117100345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).