bicyclo[6.1.0]non-4-yne

C9H12 — CID 14201804

IUPACbicyclo[6.1.0]non-4-yne
SMILESC1#CCCC2CC2CC1
InChIInChI=1S/C9H12/c1-2-4-6-9-7-8(9)5-3-1/h8-9H,3-7H2
InChIKeyQDNSAFCVPAMWCJ-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.20
Rot. Bonds

About bicyclo[6.1.0]non-4-yne

bicyclo[6.1.0]non-4-yne (PubChem CID 14201804) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is bicyclo[6.1.0]non-4-yne.

Molecular Properties

Compound Namebicyclo[6.1.0]non-4-yne
PubChem CID14201804
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Namebicyclo[6.1.0]non-4-yne
SMILESC1#CCCC2CC2CC1
InChIInChI=1S/C9H12/c1-2-4-6-9-7-8(9)5-3-1/h8-9H,3-7H2
InChIKeyQDNSAFCVPAMWCJ-UHFFFAOYSA-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 bicyclo[6.1.0]non-4-yne?
The IUPAC name of bicyclo[6.1.0]non-4-yne (CID 14201804) is bicyclo[6.1.0]non-4-yne.
What is the SMILES notation for bicyclo[6.1.0]non-4-yne?
The canonical SMILES for bicyclo[6.1.0]non-4-yne is C1#CCCC2CC2CC1.
What is the InChIKey of bicyclo[6.1.0]non-4-yne?
The InChIKey is QDNSAFCVPAMWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-2-4-6-9-7-8(9)5-3-1/h8-9H,3-7H2.
What are the key properties of bicyclo[6.1.0]non-4-yne?
bicyclo[6.1.0]non-4-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 bicyclo[6.1.0]non-4-yne is sourced from PubChem (CID 14201804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).