3-but-2-ynylisochromen-1-one

C13H10O2 — CID 3083811

IUPAC3-but-2-ynylisochromen-1-one
SMILESCC#CCc1cc2ccccc2c(=O)o1
InChIInChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,7H2,1H3
InChIKeyKUJLPCYCQICVRM-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.36
Rot. Bonds1

About 3-but-2-ynylisochromen-1-one

3-but-2-ynylisochromen-1-one (PubChem CID 3083811) has the molecular formula C13H10O2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-but-2-ynylisochromen-1-one.

Molecular Properties

Compound Name3-but-2-ynylisochromen-1-one
PubChem CID3083811
Molecular FormulaC13H10O2
Molecular Weight198.22 g/mol
Exact Mass198.07
IUPAC Name3-but-2-ynylisochromen-1-one
SMILESCC#CCc1cc2ccccc2c(=O)o1
InChIInChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,7H2,1H3
InChIKeyKUJLPCYCQICVRM-UHFFFAOYSA-N
XLogP2.36
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.36
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 3-but-2-ynylisochromen-1-one?
The IUPAC name of 3-but-2-ynylisochromen-1-one (CID 3083811) is 3-but-2-ynylisochromen-1-one.
What is the SMILES notation for 3-but-2-ynylisochromen-1-one?
The canonical SMILES for 3-but-2-ynylisochromen-1-one is CC#CCc1cc2ccccc2c(=O)o1.
What is the InChIKey of 3-but-2-ynylisochromen-1-one?
The InChIKey is KUJLPCYCQICVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,7H2,1H3.
What are the key properties of 3-but-2-ynylisochromen-1-one?
3-but-2-ynylisochromen-1-one has a molecular weight of 198.22 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynylisochromen-1-one is sourced from PubChem (CID 3083811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).