1-chloro-6-methoxy-3-propoxyisoquinoline

C13H14ClNO2 — CID 25243050

IUPAC1-chloro-6-methoxy-3-propoxyisoquinoline
SMILESCCCOc1cc2cc(OC)ccc2c(Cl)n1
InChIInChI=1S/C13H14ClNO2/c1-3-6-17-12-8-9-7-10(16-2)4-5-11(9)13(14)15-12/h4-5,7-8H,3,6H2,1-2H3
InChIKeyCNFIAANNNGFVRY-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.69
Rot. Bonds4

About 1-chloro-6-methoxy-3-propoxyisoquinoline

1-chloro-6-methoxy-3-propoxyisoquinoline (PubChem CID 25243050) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 1-chloro-6-methoxy-3-propoxyisoquinoline.

Molecular Properties

Compound Name1-chloro-6-methoxy-3-propoxyisoquinoline
PubChem CID25243050
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name1-chloro-6-methoxy-3-propoxyisoquinoline
SMILESCCCOc1cc2cc(OC)ccc2c(Cl)n1
InChIInChI=1S/C13H14ClNO2/c1-3-6-17-12-8-9-7-10(16-2)4-5-11(9)13(14)15-12/h4-5,7-8H,3,6H2,1-2H3
InChIKeyCNFIAANNNGFVRY-UHFFFAOYSA-N
XLogP3.69
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.69
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-6-methoxyisoquinoline-3-carbonitrile
CID 84684201
1-chloro-6-methoxyisoquinoline;ethane
CID 91465219
2,4-dichloro-6-methoxy-7-propoxyquinazoline
CID 21330888
3,6-dimethoxy-1-methylisoquinoline
CID 169285036
1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline
CID 86683187
2-butoxy-4-methoxypyridine
CID 151566668
4-chloro-6-methoxy-2-propylquinazoline
CID 106584452
4-bromo-6-chloro-3-[(4-methoxyphenyl)methoxy]-2-propoxypyridine
CID 175878057
2-chloro-6-propoxynaphthalene
CID 125116367
1-chloro-4-ethyl-7-methoxyisoquinoline
CID 115063327
6-methoxy-2-(4-propoxyphenyl)quinoline
CID 102441525
4-chloro-N-(4-methoxy-2-methylphenyl)-6-propoxy-1,3,5-triazin-2-amine
CID 62871544

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methoxy-3-propoxyisoquinoline?
The IUPAC name of 1-chloro-6-methoxy-3-propoxyisoquinoline (CID 25243050) is 1-chloro-6-methoxy-3-propoxyisoquinoline.
What is the SMILES notation for 1-chloro-6-methoxy-3-propoxyisoquinoline?
The canonical SMILES for 1-chloro-6-methoxy-3-propoxyisoquinoline is CCCOc1cc2cc(OC)ccc2c(Cl)n1.
What is the InChIKey of 1-chloro-6-methoxy-3-propoxyisoquinoline?
The InChIKey is CNFIAANNNGFVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-3-6-17-12-8-9-7-10(16-2)4-5-11(9)13(14)15-12/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 1-chloro-6-methoxy-3-propoxyisoquinoline?
1-chloro-6-methoxy-3-propoxyisoquinoline has a molecular weight of 251.71 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methoxy-3-propoxyisoquinoline is sourced from PubChem (CID 25243050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).