1-chloro-3-prop-2-enoxyisoquinoline

C12H10ClNO — CID 90117973

IUPAC1-chloro-3-prop-2-enoxyisoquinoline
SMILESC=CCOc1cc2ccccc2c(Cl)n1
InChIInChI=1S/C12H10ClNO/c1-2-7-15-11-8-9-5-3-4-6-10(9)12(13)14-11/h2-6,8H,1,7H2
InChIKeyQFHOROSMWMTNHB-UHFFFAOYSA-N
MW219.67 g/mol
LogP3.45
Rot. Bonds3

About 1-chloro-3-prop-2-enoxyisoquinoline

1-chloro-3-prop-2-enoxyisoquinoline (PubChem CID 90117973) has the molecular formula C12H10ClNO and a molecular weight of 219.67 g/mol. Its IUPAC name is 1-chloro-3-prop-2-enoxyisoquinoline.

Molecular Properties

Compound Name1-chloro-3-prop-2-enoxyisoquinoline
PubChem CID90117973
Molecular FormulaC12H10ClNO
Molecular Weight219.67 g/mol
Exact Mass219.05
IUPAC Name1-chloro-3-prop-2-enoxyisoquinoline
SMILESC=CCOc1cc2ccccc2c(Cl)n1
InChIInChI=1S/C12H10ClNO/c1-2-7-15-11-8-9-5-3-4-6-10(9)12(13)14-11/h2-6,8H,1,7H2
InChIKeyQFHOROSMWMTNHB-UHFFFAOYSA-N
XLogP3.45
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-prop-2-enoxyisoquinoline?
The IUPAC name of 1-chloro-3-prop-2-enoxyisoquinoline (CID 90117973) is 1-chloro-3-prop-2-enoxyisoquinoline.
What is the SMILES notation for 1-chloro-3-prop-2-enoxyisoquinoline?
The canonical SMILES for 1-chloro-3-prop-2-enoxyisoquinoline is C=CCOc1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-3-prop-2-enoxyisoquinoline?
The InChIKey is QFHOROSMWMTNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO/c1-2-7-15-11-8-9-5-3-4-6-10(9)12(13)14-11/h2-6,8H,1,7H2.
What are the key properties of 1-chloro-3-prop-2-enoxyisoquinoline?
1-chloro-3-prop-2-enoxyisoquinoline has a molecular weight of 219.67 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-prop-2-enoxyisoquinoline is sourced from PubChem (CID 90117973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).