1-chloro-6-methoxyisoquinoline-3-carbonitrile

C11H7ClN2O — CID 84684201

IUPAC1-chloro-6-methoxyisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(Cl)nc(C#N)cc2c1
InChIInChI=1S/C11H7ClN2O/c1-15-9-2-3-10-7(5-9)4-8(6-13)14-11(10)12/h2-5H,1H3
InChIKeyJMXOHSMRGBGEDS-UHFFFAOYSA-N
MW218.64 g/mol
LogP2.77
Rot. Bonds1

About 1-chloro-6-methoxyisoquinoline-3-carbonitrile

1-chloro-6-methoxyisoquinoline-3-carbonitrile (PubChem CID 84684201) has the molecular formula C11H7ClN2O and a molecular weight of 218.64 g/mol. Its IUPAC name is 1-chloro-6-methoxyisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-chloro-6-methoxyisoquinoline-3-carbonitrile
PubChem CID84684201
Molecular FormulaC11H7ClN2O
Molecular Weight218.64 g/mol
Exact Mass218.02
IUPAC Name1-chloro-6-methoxyisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(Cl)nc(C#N)cc2c1
InChIInChI=1S/C11H7ClN2O/c1-15-9-2-3-10-7(5-9)4-8(6-13)14-11(10)12/h2-5H,1H3
InChIKeyJMXOHSMRGBGEDS-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-chloroisoquinoline-3-carbonitrile
CID 22250128
7-methoxy-4-methylquinoline-2-carbonitrile
CID 82573251
1-chloro-6-methoxyisoquinoline;ethane
CID 91465219
1-chloro-6-methoxy-3-propoxyisoquinoline
CID 25243050
3-chloro-6-methoxyisoquinoline-4-carbonitrile
CID 131699946
6-fluoro-1-methoxyisoquinoline-3-carbonitrile
CID 84670486
1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline
CID 86683187
1-chloro-3,4-difluoro-6-methoxyisoquinoline
CID 174525787
1-chloro-5-methylisoquinoline-3-carbonitrile
CID 84671151
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
4-chloro-7-methoxy-2-propan-2-ylquinazoline
CID 106584178
1-chloro-7-methoxy-3,4-bis(4-methoxyphenyl)isoquinoline
CID 101082516

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methoxyisoquinoline-3-carbonitrile?
The IUPAC name of 1-chloro-6-methoxyisoquinoline-3-carbonitrile (CID 84684201) is 1-chloro-6-methoxyisoquinoline-3-carbonitrile.
What is the SMILES notation for 1-chloro-6-methoxyisoquinoline-3-carbonitrile?
The canonical SMILES for 1-chloro-6-methoxyisoquinoline-3-carbonitrile is COc1ccc2c(Cl)nc(C#N)cc2c1.
What is the InChIKey of 1-chloro-6-methoxyisoquinoline-3-carbonitrile?
The InChIKey is JMXOHSMRGBGEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O/c1-15-9-2-3-10-7(5-9)4-8(6-13)14-11(10)12/h2-5H,1H3.
What are the key properties of 1-chloro-6-methoxyisoquinoline-3-carbonitrile?
1-chloro-6-methoxyisoquinoline-3-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 1-chloro-6-methoxyisoquinoline-3-carbonitrile is sourced from PubChem (CID 84684201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).