1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile

C12H9ClN2O2 — CID 87574214

IUPAC1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile
SMILESCOc1cc2c(C#N)cnc(Cl)c2cc1OC
InChIInChI=1S/C12H9ClN2O2/c1-16-10-3-8-7(5-14)6-15-12(13)9(8)4-11(10)17-2/h3-4,6H,1-2H3
InChIKeyBVMXMLNOPYNZJO-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.78
Rot. Bonds2

About 1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile

1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile (PubChem CID 87574214) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile
PubChem CID87574214
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile
SMILESCOc1cc2c(C#N)cnc(Cl)c2cc1OC
InChIInChI=1S/C12H9ClN2O2/c1-16-10-3-8-7(5-14)6-15-12(13)9(8)4-11(10)17-2/h3-4,6H,1-2H3
InChIKeyBVMXMLNOPYNZJO-UHFFFAOYSA-N
XLogP2.78
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile?
The IUPAC name of 1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile (CID 87574214) is 1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile?
The canonical SMILES for 1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile is COc1cc2c(C#N)cnc(Cl)c2cc1OC.
What is the InChIKey of 1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile?
The InChIKey is BVMXMLNOPYNZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-16-10-3-8-7(5-14)6-15-12(13)9(8)4-11(10)17-2/h3-4,6H,1-2H3.
What are the key properties of 1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile?
1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile has a molecular weight of 248.67 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6,7-dimethoxyisoquinoline-4-carbonitrile is sourced from PubChem (CID 87574214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).