(1R,8S)-bicyclo[6.1.0]non-2-yne

C9H12 — CID 12672831

IUPAC(1R,8S)-bicyclo[6.1.0]non-2-yne
SMILESC1#C[C@@H]2C[C@@H]2CCCC1
InChIInChI=1S/C9H12/c1-2-4-6-9-7-8(9)5-3-1/h8-9H,1-3,5,7H2/t8-,9+/m0/s1
InChIKeySBTXYHVTBXDKLE-DTWKUNHWSA-N
MW120.19 g/mol
LogP2.20
Rot. Bonds

About (1R,8S)-bicyclo[6.1.0]non-2-yne

(1R,8S)-bicyclo[6.1.0]non-2-yne (PubChem CID 12672831) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is (1R,8S)-bicyclo[6.1.0]non-2-yne.

Molecular Properties

Compound Name(1R,8S)-bicyclo[6.1.0]non-2-yne
PubChem CID12672831
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name(1R,8S)-bicyclo[6.1.0]non-2-yne
SMILESC1#C[C@@H]2C[C@@H]2CCCC1
InChIInChI=1S/C9H12/c1-2-4-6-9-7-8(9)5-3-1/h8-9H,1-3,5,7H2/t8-,9+/m0/s1
InChIKeySBTXYHVTBXDKLE-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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-bicyclo[6.1.0]non-2-yne?
The IUPAC name of (1R,8S)-bicyclo[6.1.0]non-2-yne (CID 12672831) is (1R,8S)-bicyclo[6.1.0]non-2-yne.
What is the SMILES notation for (1R,8S)-bicyclo[6.1.0]non-2-yne?
The canonical SMILES for (1R,8S)-bicyclo[6.1.0]non-2-yne is C1#C[C@@H]2C[C@@H]2CCCC1.
What is the InChIKey of (1R,8S)-bicyclo[6.1.0]non-2-yne?
The InChIKey is SBTXYHVTBXDKLE-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H12/c1-2-4-6-9-7-8(9)5-3-1/h8-9H,1-3,5,7H2/t8-,9+/m0/s1.
What are the key properties of (1R,8S)-bicyclo[6.1.0]non-2-yne?
(1R,8S)-bicyclo[6.1.0]non-2-yne 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 (1R,8S)-bicyclo[6.1.0]non-2-yne is sourced from PubChem (CID 12672831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).