1-prop-1-ynoxyisoquinoline

C12H9NO — CID 11206176

IUPAC1-prop-1-ynoxyisoquinoline
SMILESCC#COc1nccc2ccccc12
InChIInChI=1S/C12H9NO/c1-2-9-14-12-11-6-4-3-5-10(11)7-8-13-12/h3-8H,1H3
InChIKeyJIQYNGBODULSAU-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.59
Rot. Bonds1

About 1-prop-1-ynoxyisoquinoline

1-prop-1-ynoxyisoquinoline (PubChem CID 11206176) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-prop-1-ynoxyisoquinoline.

Molecular Properties

Compound Name1-prop-1-ynoxyisoquinoline
PubChem CID11206176
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name1-prop-1-ynoxyisoquinoline
SMILESCC#COc1nccc2ccccc12
InChIInChI=1S/C12H9NO/c1-2-9-14-12-11-6-4-3-5-10(11)7-8-13-12/h3-8H,1H3
InChIKeyJIQYNGBODULSAU-UHFFFAOYSA-N
XLogP2.59
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.59
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 1-prop-1-ynoxyisoquinoline?
The IUPAC name of 1-prop-1-ynoxyisoquinoline (CID 11206176) is 1-prop-1-ynoxyisoquinoline.
What is the SMILES notation for 1-prop-1-ynoxyisoquinoline?
The canonical SMILES for 1-prop-1-ynoxyisoquinoline is CC#COc1nccc2ccccc12.
What is the InChIKey of 1-prop-1-ynoxyisoquinoline?
The InChIKey is JIQYNGBODULSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO/c1-2-9-14-12-11-6-4-3-5-10(11)7-8-13-12/h3-8H,1H3.
What are the key properties of 1-prop-1-ynoxyisoquinoline?
1-prop-1-ynoxyisoquinoline has a molecular weight of 183.21 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-1-ynoxyisoquinoline is sourced from PubChem (CID 11206176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).