1-ethynylpentalene

C10H6 — CID 91201950

IUPAC1-ethynylpentalene
SMILESC#CC1=CC=C2C=CC=C12
InChIInChI=1S/C10H6/c1-2-8-6-7-9-4-3-5-10(8)9/h1,3-7H
InChIKeyDEVVCQHBCLFKAC-UHFFFAOYSA-N
MW126.16 g/mol
LogP1.98
Rot. Bonds

About 1-ethynylpentalene

1-ethynylpentalene (PubChem CID 91201950) has the molecular formula C10H6 and a molecular weight of 126.16 g/mol. Its IUPAC name is 1-ethynylpentalene.

Molecular Properties

Compound Name1-ethynylpentalene
PubChem CID91201950
Molecular FormulaC10H6
Molecular Weight126.16 g/mol
Exact Mass126.05
IUPAC Name1-ethynylpentalene
SMILESC#CC1=CC=C2C=CC=C12
InChIInChI=1S/C10H6/c1-2-8-6-7-9-4-3-5-10(8)9/h1,3-7H
InChIKeyDEVVCQHBCLFKAC-UHFFFAOYSA-N
XLogP1.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 51.98
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 1-ethynylpentalene?
The IUPAC name of 1-ethynylpentalene (CID 91201950) is 1-ethynylpentalene.
What is the SMILES notation for 1-ethynylpentalene?
The canonical SMILES for 1-ethynylpentalene is C#CC1=CC=C2C=CC=C12.
What is the InChIKey of 1-ethynylpentalene?
The InChIKey is DEVVCQHBCLFKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6/c1-2-8-6-7-9-4-3-5-10(8)9/h1,3-7H.
What are the key properties of 1-ethynylpentalene?
1-ethynylpentalene has a molecular weight of 126.16 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylpentalene is sourced from PubChem (CID 91201950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).