5-ethynyl-3,4-dihydro-2H-naphthalen-1-one

C12H10O — CID 21414823

IUPAC5-ethynyl-3,4-dihydro-2H-naphthalen-1-one
SMILESC#Cc1cccc2c1CCCC2=O
InChIInChI=1S/C12H10O/c1-2-9-5-3-7-11-10(9)6-4-8-12(11)13/h1,3,5,7H,4,6,8H2
InChIKeyQDZJYKWAMGBKCJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.19
Rot. Bonds

About 5-ethynyl-3,4-dihydro-2H-naphthalen-1-one

5-ethynyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 21414823) has the molecular formula C12H10O and a molecular weight of 170.21 g/mol. Its IUPAC name is 5-ethynyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-ethynyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID21414823
Molecular FormulaC12H10O
Molecular Weight170.21 g/mol
Exact Mass170.07
IUPAC Name5-ethynyl-3,4-dihydro-2H-naphthalen-1-one
SMILESC#Cc1cccc2c1CCCC2=O
InChIInChI=1S/C12H10O/c1-2-9-5-3-7-11-10(9)6-4-8-12(11)13/h1,3,5,7H,4,6,8H2
InChIKeyQDZJYKWAMGBKCJ-UHFFFAOYSA-N
XLogP2.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-ethynyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-ethynyl-3,4-dihydro-2H-naphthalen-1-one (CID 21414823) is 5-ethynyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-ethynyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-ethynyl-3,4-dihydro-2H-naphthalen-1-one is C#Cc1cccc2c1CCCC2=O.
What is the InChIKey of 5-ethynyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is QDZJYKWAMGBKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O/c1-2-9-5-3-7-11-10(9)6-4-8-12(11)13/h1,3,5,7H,4,6,8H2.
What are the key properties of 5-ethynyl-3,4-dihydro-2H-naphthalen-1-one?
5-ethynyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 170.21 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 21414823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).