(1S,6S)-1-ethynylbicyclo[4.1.0]heptane

C9H12 — CID 125475227

IUPAC(1S,6S)-1-ethynylbicyclo[4.1.0]heptane
SMILESC#C[C@]12CCCC[C@H]1C2
InChIInChI=1S/C9H12/c1-2-9-6-4-3-5-8(9)7-9/h1,8H,3-7H2/t8-,9+/m0/s1
InChIKeyTWQOOHVCHKXMRI-DTWKUNHWSA-N
MW120.19 g/mol
LogP2.20
Rot. Bonds

About (1S,6S)-1-ethynylbicyclo[4.1.0]heptane

(1S,6S)-1-ethynylbicyclo[4.1.0]heptane (PubChem CID 125475227) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is (1S,6S)-1-ethynylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6S)-1-ethynylbicyclo[4.1.0]heptane
PubChem CID125475227
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name(1S,6S)-1-ethynylbicyclo[4.1.0]heptane
SMILESC#C[C@]12CCCC[C@H]1C2
InChIInChI=1S/C9H12/c1-2-9-6-4-3-5-8(9)7-9/h1,8H,3-7H2/t8-,9+/m0/s1
InChIKeyTWQOOHVCHKXMRI-DTWKUNHWSA-N
XLogP2.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,6S)-1-ethynylbicyclo[4.1.0]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-1-ethynylbicyclo[4.1.0]heptane?
The IUPAC name of (1S,6S)-1-ethynylbicyclo[4.1.0]heptane (CID 125475227) is (1S,6S)-1-ethynylbicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6S)-1-ethynylbicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6S)-1-ethynylbicyclo[4.1.0]heptane is C#C[C@]12CCCC[C@H]1C2.
What is the InChIKey of (1S,6S)-1-ethynylbicyclo[4.1.0]heptane?
The InChIKey is TWQOOHVCHKXMRI-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H12/c1-2-9-6-4-3-5-8(9)7-9/h1,8H,3-7H2/t8-,9+/m0/s1.
What are the key properties of (1S,6S)-1-ethynylbicyclo[4.1.0]heptane?
(1S,6S)-1-ethynylbicyclo[4.1.0]heptane has a molecular weight of 120.19 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1-ethynylbicyclo[4.1.0]heptane is sourced from PubChem (CID 125475227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).