1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile

C13H7ClN2O — CID 118414289

IUPAC1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile
SMILESC#CCOc1cc2c(Cl)nccc2cc1C#N
InChIInChI=1S/C13H7ClN2O/c1-2-5-17-12-7-11-9(6-10(12)8-15)3-4-16-13(11)14/h1,3-4,6-7H,5H2
InChIKeyJTUWMIFRZRMUJX-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.77
Rot. Bonds2

About 1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile

1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile (PubChem CID 118414289) has the molecular formula C13H7ClN2O and a molecular weight of 242.66 g/mol. Its IUPAC name is 1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile
PubChem CID118414289
Molecular FormulaC13H7ClN2O
Molecular Weight242.66 g/mol
Exact Mass242.02
IUPAC Name1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile
SMILESC#CCOc1cc2c(Cl)nccc2cc1C#N
InChIInChI=1S/C13H7ClN2O/c1-2-5-17-12-7-11-9(6-10(12)8-15)3-4-16-13(11)14/h1,3-4,6-7H,5H2
InChIKeyJTUWMIFRZRMUJX-UHFFFAOYSA-N
XLogP2.77
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile?
The IUPAC name of 1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile (CID 118414289) is 1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile.
What is the SMILES notation for 1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile?
The canonical SMILES for 1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile is C#CCOc1cc2c(Cl)nccc2cc1C#N.
What is the InChIKey of 1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile?
The InChIKey is JTUWMIFRZRMUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O/c1-2-5-17-12-7-11-9(6-10(12)8-15)3-4-16-13(11)14/h1,3-4,6-7H,5H2.
What are the key properties of 1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile?
1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile has a molecular weight of 242.66 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-prop-2-ynoxyisoquinoline-6-carbonitrile is sourced from PubChem (CID 118414289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).