methyl 3-cyanocyclobutane-1-carboxylate

C7H9NO2 — CID 73425273

IUPACmethyl 3-cyanocyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C#N)C1
InChIInChI=1S/C7H9NO2/c1-10-7(9)6-2-5(3-6)4-8/h5-6H,2-3H2,1H3
InChIKeyIHQZDACGFMNBRY-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.71
Rot. Bonds1

About methyl 3-cyanocyclobutane-1-carboxylate

methyl 3-cyanocyclobutane-1-carboxylate (PubChem CID 73425273) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is methyl 3-cyanocyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyanocyclobutane-1-carboxylate
PubChem CID73425273
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Namemethyl 3-cyanocyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C#N)C1
InChIInChI=1S/C7H9NO2/c1-10-7(9)6-2-5(3-6)4-8/h5-6H,2-3H2,1H3
InChIKeyIHQZDACGFMNBRY-UHFFFAOYSA-N
XLogP0.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyanocyclobutane-1-carboxylate?
The IUPAC name of methyl 3-cyanocyclobutane-1-carboxylate (CID 73425273) is methyl 3-cyanocyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-cyanocyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-cyanocyclobutane-1-carboxylate is COC(=O)C1CC(C#N)C1.
What is the InChIKey of methyl 3-cyanocyclobutane-1-carboxylate?
The InChIKey is IHQZDACGFMNBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-10-7(9)6-2-5(3-6)4-8/h5-6H,2-3H2,1H3.
What are the key properties of methyl 3-cyanocyclobutane-1-carboxylate?
methyl 3-cyanocyclobutane-1-carboxylate has a molecular weight of 139.15 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyanocyclobutane-1-carboxylate is sourced from PubChem (CID 73425273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).