1-chloro-7-ethenoxyisoquinoline-6-carbonitrile

C12H7ClN2O — CID 118414832

IUPAC1-chloro-7-ethenoxyisoquinoline-6-carbonitrile
SMILESC=COc1cc2c(Cl)nccc2cc1C#N
InChIInChI=1S/C12H7ClN2O/c1-2-16-11-6-10-8(5-9(11)7-14)3-4-15-12(10)13/h2-6H,1H2
InChIKeyNGBJIKNXDBALFK-UHFFFAOYSA-N
MW230.65 g/mol
LogP3.28
Rot. Bonds2

About 1-chloro-7-ethenoxyisoquinoline-6-carbonitrile

1-chloro-7-ethenoxyisoquinoline-6-carbonitrile (PubChem CID 118414832) has the molecular formula C12H7ClN2O and a molecular weight of 230.65 g/mol. Its IUPAC name is 1-chloro-7-ethenoxyisoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-chloro-7-ethenoxyisoquinoline-6-carbonitrile
PubChem CID118414832
Molecular FormulaC12H7ClN2O
Molecular Weight230.65 g/mol
Exact Mass230.02
IUPAC Name1-chloro-7-ethenoxyisoquinoline-6-carbonitrile
SMILESC=COc1cc2c(Cl)nccc2cc1C#N
InChIInChI=1S/C12H7ClN2O/c1-2-16-11-6-10-8(5-9(11)7-14)3-4-15-12(10)13/h2-6H,1H2
InChIKeyNGBJIKNXDBALFK-UHFFFAOYSA-N
XLogP3.28
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-ethenoxyisoquinoline-6-carbonitrile?
The IUPAC name of 1-chloro-7-ethenoxyisoquinoline-6-carbonitrile (CID 118414832) is 1-chloro-7-ethenoxyisoquinoline-6-carbonitrile.
What is the SMILES notation for 1-chloro-7-ethenoxyisoquinoline-6-carbonitrile?
The canonical SMILES for 1-chloro-7-ethenoxyisoquinoline-6-carbonitrile is C=COc1cc2c(Cl)nccc2cc1C#N.
What is the InChIKey of 1-chloro-7-ethenoxyisoquinoline-6-carbonitrile?
The InChIKey is NGBJIKNXDBALFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O/c1-2-16-11-6-10-8(5-9(11)7-14)3-4-15-12(10)13/h2-6H,1H2.
What are the key properties of 1-chloro-7-ethenoxyisoquinoline-6-carbonitrile?
1-chloro-7-ethenoxyisoquinoline-6-carbonitrile has a molecular weight of 230.65 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-ethenoxyisoquinoline-6-carbonitrile is sourced from PubChem (CID 118414832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).