1-prop-2-enoxyisoquinoline

C12H11NO — CID 119092728

IUPAC1-prop-2-enoxyisoquinoline
SMILESC=CCOc1nccc2ccccc12
InChIInChI=1S/C12H11NO/c1-2-9-14-12-11-6-4-3-5-10(11)7-8-13-12/h2-8H,1,9H2
InChIKeyIZZALBVPLXPNGJ-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.80
Rot. Bonds3

About 1-prop-2-enoxyisoquinoline

1-prop-2-enoxyisoquinoline (PubChem CID 119092728) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-prop-2-enoxyisoquinoline.

Molecular Properties

Compound Name1-prop-2-enoxyisoquinoline
PubChem CID119092728
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name1-prop-2-enoxyisoquinoline
SMILESC=CCOc1nccc2ccccc12
InChIInChI=1S/C12H11NO/c1-2-9-14-12-11-6-4-3-5-10(11)7-8-13-12/h2-8H,1,9H2
InChIKeyIZZALBVPLXPNGJ-UHFFFAOYSA-N
XLogP2.80
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoxyisoquinoline?
The IUPAC name of 1-prop-2-enoxyisoquinoline (CID 119092728) is 1-prop-2-enoxyisoquinoline.
What is the SMILES notation for 1-prop-2-enoxyisoquinoline?
The canonical SMILES for 1-prop-2-enoxyisoquinoline is C=CCOc1nccc2ccccc12.
What is the InChIKey of 1-prop-2-enoxyisoquinoline?
The InChIKey is IZZALBVPLXPNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-2-9-14-12-11-6-4-3-5-10(11)7-8-13-12/h2-8H,1,9H2.
What are the key properties of 1-prop-2-enoxyisoquinoline?
1-prop-2-enoxyisoquinoline has a molecular weight of 185.23 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoxyisoquinoline is sourced from PubChem (CID 119092728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).