(3-ethynylcyclobutyl) carbamate

C7H9NO2 — CID 142547737

IUPAC(3-ethynylcyclobutyl) carbamate
SMILESC#CC1CC(OC(N)=O)C1
InChIInChI=1S/C7H9NO2/c1-2-5-3-6(4-5)10-7(8)9/h1,5-6H,3-4H2,(H2,8,9)
InChIKeyZOENDLMGOLKZIC-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.49
Rot. Bonds1

About (3-ethynylcyclobutyl) carbamate

(3-ethynylcyclobutyl) carbamate (PubChem CID 142547737) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (3-ethynylcyclobutyl) carbamate.

Molecular Properties

Compound Name(3-ethynylcyclobutyl) carbamate
PubChem CID142547737
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(3-ethynylcyclobutyl) carbamate
SMILESC#CC1CC(OC(N)=O)C1
InChIInChI=1S/C7H9NO2/c1-2-5-3-6(4-5)10-7(8)9/h1,5-6H,3-4H2,(H2,8,9)
InChIKeyZOENDLMGOLKZIC-UHFFFAOYSA-N
XLogP0.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethynylcyclobutyl) carbamate?
The IUPAC name of (3-ethynylcyclobutyl) carbamate (CID 142547737) is (3-ethynylcyclobutyl) carbamate.
What is the SMILES notation for (3-ethynylcyclobutyl) carbamate?
The canonical SMILES for (3-ethynylcyclobutyl) carbamate is C#CC1CC(OC(N)=O)C1.
What is the InChIKey of (3-ethynylcyclobutyl) carbamate?
The InChIKey is ZOENDLMGOLKZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-2-5-3-6(4-5)10-7(8)9/h1,5-6H,3-4H2,(H2,8,9).
What are the key properties of (3-ethynylcyclobutyl) carbamate?
(3-ethynylcyclobutyl) carbamate has a molecular weight of 139.15 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylcyclobutyl) carbamate is sourced from PubChem (CID 142547737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).