3-chloro-6-methoxyisoquinoline

C10H8ClNO — CID 53407774

IUPAC3-chloro-6-methoxyisoquinoline
SMILESCOc1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C10H8ClNO/c1-13-9-3-2-7-6-12-10(11)5-8(7)4-9/h2-6H,1H3
InChIKeyJVYQLLUOCTXIIY-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.90
Rot. Bonds1

About 3-chloro-6-methoxyisoquinoline

3-chloro-6-methoxyisoquinoline (PubChem CID 53407774) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 3-chloro-6-methoxyisoquinoline.

Molecular Properties

Compound Name3-chloro-6-methoxyisoquinoline
PubChem CID53407774
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name3-chloro-6-methoxyisoquinoline
SMILESCOc1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C10H8ClNO/c1-13-9-3-2-7-6-12-10(11)5-8(7)4-9/h2-6H,1H3
InChIKeyJVYQLLUOCTXIIY-UHFFFAOYSA-N
XLogP2.90
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,7-Dimethoxy-1-methylisoquinoline
CID 20725
4-Chloro-7-methoxyquinoline
CID 10607829
4-Chloro-6-methoxyquinoline
CID 228348
6,7-Dimethoxyisoquinoline
CID 177578
4-(6-Methoxynaphthalen-2-yl)isoquinoline
CID 24754344
3-(6-Methoxynaphthalen-2-yl)-4-methylpyridine
CID 25034430
3-{[(1E)-5-methoxy-2,3-dihydro-1H-inden-1-ylidene]methyl}pyridine
CID 6539769
(3-Pyridylmethylene)indane 11b
CID 6539770
3-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539771
(3-Pyridylmethylene)tetrahydronaphthalene 13b
CID 6539772
4-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539798
(4-Pyridylmethylene)tetrahydronaphthalene 14b
CID 6539799

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxyisoquinoline?
The IUPAC name of 3-chloro-6-methoxyisoquinoline (CID 53407774) is 3-chloro-6-methoxyisoquinoline.
What is the SMILES notation for 3-chloro-6-methoxyisoquinoline?
The canonical SMILES for 3-chloro-6-methoxyisoquinoline is COc1ccc2cnc(Cl)cc2c1.
What is the InChIKey of 3-chloro-6-methoxyisoquinoline?
The InChIKey is JVYQLLUOCTXIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c1-13-9-3-2-7-6-12-10(11)5-8(7)4-9/h2-6H,1H3.
What are the key properties of 3-chloro-6-methoxyisoquinoline?
3-chloro-6-methoxyisoquinoline has a molecular weight of 193.63 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxyisoquinoline is sourced from PubChem (CID 53407774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).