4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole

C14H15NO — CID 122635527

IUPAC4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole
SMILESC#CC12CCC(C)(C)C1=Cc1oncc1C2
InChIInChI=1S/C14H15NO/c1-4-14-6-5-13(2,3)12(14)7-11-10(8-14)9-15-16-11/h1,7,9H,5-6,8H2,2-3H3
InChIKeyZRMXCSIOJZCBSC-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.05
Rot. Bonds

About 4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole

4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole (PubChem CID 122635527) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole.

Molecular Properties

Compound Name4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole
PubChem CID122635527
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole
SMILESC#CC12CCC(C)(C)C1=Cc1oncc1C2
InChIInChI=1S/C14H15NO/c1-4-14-6-5-13(2,3)12(14)7-11-10(8-14)9-15-16-11/h1,7,9H,5-6,8H2,2-3H3
InChIKeyZRMXCSIOJZCBSC-UHFFFAOYSA-N
XLogP3.05
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole?
The IUPAC name of 4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole (CID 122635527) is 4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole.
What is the SMILES notation for 4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole?
The canonical SMILES for 4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole is C#CC12CCC(C)(C)C1=Cc1oncc1C2.
What is the InChIKey of 4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole?
The InChIKey is ZRMXCSIOJZCBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-4-14-6-5-13(2,3)12(14)7-11-10(8-14)9-15-16-11/h1,7,9H,5-6,8H2,2-3H3.
What are the key properties of 4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole?
4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole has a molecular weight of 213.28 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-ethynyl-7,7-dimethyl-5,6-dihydro-4H-cyclopenta[f][1,2]benzoxazole is sourced from PubChem (CID 122635527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).