3-chloro-6-methoxyisoquinoline-4-carbonitrile

C11H7ClN2O — CID 131699946

IUPAC3-chloro-6-methoxyisoquinoline-4-carbonitrile
SMILESCOc1ccc2cnc(Cl)c(C#N)c2c1
InChIInChI=1S/C11H7ClN2O/c1-15-8-3-2-7-6-14-11(12)10(5-13)9(7)4-8/h2-4,6H,1H3
InChIKeyBIPQUKUKHVKUQT-UHFFFAOYSA-N
MW218.64 g/mol
LogP2.77
Rot. Bonds1

About 3-chloro-6-methoxyisoquinoline-4-carbonitrile

3-chloro-6-methoxyisoquinoline-4-carbonitrile (PubChem CID 131699946) has the molecular formula C11H7ClN2O and a molecular weight of 218.64 g/mol. Its IUPAC name is 3-chloro-6-methoxyisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-methoxyisoquinoline-4-carbonitrile
PubChem CID131699946
Molecular FormulaC11H7ClN2O
Molecular Weight218.64 g/mol
Exact Mass218.02
IUPAC Name3-chloro-6-methoxyisoquinoline-4-carbonitrile
SMILESCOc1ccc2cnc(Cl)c(C#N)c2c1
InChIInChI=1S/C11H7ClN2O/c1-15-8-3-2-7-6-14-11(12)10(5-13)9(7)4-8/h2-4,6H,1H3
InChIKeyBIPQUKUKHVKUQT-UHFFFAOYSA-N
XLogP2.77
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-7-methoxyphthalazine
CID 15271578
2-chloro-5-[(2,5-dimethoxyphenyl)methyl]-4-methylpyridine-3-carbonitrile
CID 10733191
1-chloro-6-methoxyisoquinoline-3-carbonitrile
CID 84684201
2-chloro-4-(2,5-dimethoxyphenyl)pyridine-3-carbonitrile
CID 94283491
6-chloro-5-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 86588577
3-chloro-7-methoxyisoquinoline
CID 53425565
3-chloro-6-methoxyisoquinoline
CID 53407774
2-chloro-5-methoxy-1-methylindole-3-carbonitrile
CID 82268864
2-chloro-7-methoxyquinazoline
CID 55251455
1-chloro-4-ethyl-7-methoxyisoquinoline
CID 115063327
1-chloro-4-ethoxy-6-methoxyisoquinoline
CID 71743057
4-chloro-6-methoxycinnoline-3-carbonitrile
CID 83889129

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxyisoquinoline-4-carbonitrile?
The IUPAC name of 3-chloro-6-methoxyisoquinoline-4-carbonitrile (CID 131699946) is 3-chloro-6-methoxyisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-chloro-6-methoxyisoquinoline-4-carbonitrile?
The canonical SMILES for 3-chloro-6-methoxyisoquinoline-4-carbonitrile is COc1ccc2cnc(Cl)c(C#N)c2c1.
What is the InChIKey of 3-chloro-6-methoxyisoquinoline-4-carbonitrile?
The InChIKey is BIPQUKUKHVKUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O/c1-15-8-3-2-7-6-14-11(12)10(5-13)9(7)4-8/h2-4,6H,1H3.
What are the key properties of 3-chloro-6-methoxyisoquinoline-4-carbonitrile?
3-chloro-6-methoxyisoquinoline-4-carbonitrile has a molecular weight of 218.64 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxyisoquinoline-4-carbonitrile is sourced from PubChem (CID 131699946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).