1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one

C12H10O2 — CID 105108198

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
SMILESC#CC(=O)C1OCCc2ccccc21
InChIInChI=1S/C12H10O2/c1-2-11(13)12-10-6-4-3-5-9(10)7-8-14-12/h1,3-6,12H,7-8H2
InChIKeyXYIZVGQQJSNCMS-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.50
Rot. Bonds1

About 1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one

1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one (PubChem CID 105108198) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
PubChem CID105108198
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
SMILESC#CC(=O)C1OCCc2ccccc21
InChIInChI=1S/C12H10O2/c1-2-11(13)12-10-6-4-3-5-9(10)7-8-14-12/h1,3-6,12H,7-8H2
InChIKeyXYIZVGQQJSNCMS-UHFFFAOYSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
(1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 97245182
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
3,4-dihydro-1H-isochromen-1-yl(morpholin-4-yl)methanone
CID 64592075
N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 60983878
1-(3,4-dihydro-1H-isochromen-1-yl)hex-4-yn-1-one
CID 105129051
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one
CID 105112573
1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
CID 105086674
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105135677
3,4-dihydro-1H-isochromene-1-carboximidamide
CID 75480377

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one (CID 105108198) is 1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one is C#CC(=O)C1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one?
The InChIKey is XYIZVGQQJSNCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2/c1-2-11(13)12-10-6-4-3-5-9(10)7-8-14-12/h1,3-6,12H,7-8H2.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one?
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one has a molecular weight of 186.21 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one is sourced from PubChem (CID 105108198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).