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

C9H12 — CID 125475229

IUPAC(1S,6R)-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-/m1/s1
InChIKeyTWQOOHVCHKXMRI-RKDXNWHRSA-N
MW120.19 g/mol
LogP2.20
Rot. Bonds

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

(1S,6R)-1-ethynylbicyclo[4.1.0]heptane (PubChem CID 125475229) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is (1S,6R)-1-ethynylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6R)-1-ethynylbicyclo[4.1.0]heptane
PubChem CID125475229
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name(1S,6R)-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-/m1/s1
InChIKeyTWQOOHVCHKXMRI-RKDXNWHRSA-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'}

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Related Compounds

1-Methylbicyclo(4.1.0)heptane
CID 137602
(+/-)-1-Ethynylbicyclo[4.1.0]heptane
CID 15856651
(1R,6R)-1-methylbicyclo[4.1.0]heptane
CID 141770407
(1R)-1-methylbicyclo[4.1.0]heptane
CID 141791272
5-ethynyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 143139485
(6R)-1-methylbicyclo[4.1.0]heptane
CID 143713796
Acetylene;3-ethynyl-7,7-dimethyl-2-propylbicyclo[4.1.0]heptane
CID 144749402
2-Butyl-3-ethynyl-7,7-dimethylbicyclo[4.1.0]heptane
CID 144749409
(1S)-1-methylbicyclo[4.1.0]heptane
CID 146784222
6-Ethynylspiro[2.5]octane
CID 153655637
(8R)-8-ethynylspiro[2.5]octane
CID 153688117
(6S)-1-methylbicyclo[4.1.0]heptane
CID 154471994

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1-ethynylbicyclo[4.1.0]heptane?
The IUPAC name of (1S,6R)-1-ethynylbicyclo[4.1.0]heptane (CID 125475229) is (1S,6R)-1-ethynylbicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6R)-1-ethynylbicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6R)-1-ethynylbicyclo[4.1.0]heptane is C#C[C@]12CCCC[C@@H]1C2.
What is the InChIKey of (1S,6R)-1-ethynylbicyclo[4.1.0]heptane?
The InChIKey is TWQOOHVCHKXMRI-RKDXNWHRSA-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-/m1/s1.
What are the key properties of (1S,6R)-1-ethynylbicyclo[4.1.0]heptane?
(1S,6R)-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,6R)-1-ethynylbicyclo[4.1.0]heptane is sourced from PubChem (CID 125475229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).