1-chloro-6-methoxyisoquinoline;ethane

C12H14ClNO — CID 91465219

IUPAC1-chloro-6-methoxyisoquinoline;ethane
SMILESCC.COc1ccc2c(Cl)nccc2c1
InChIInChI=1S/C10H8ClNO.C2H6/c1-13-8-2-3-9-7(6-8)4-5-12-10(9)11;1-2/h2-6H,1H3;1-2H3
InChIKeyPDACVMDAIWJFMW-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.92
Rot. Bonds1

About 1-chloro-6-methoxyisoquinoline;ethane

1-chloro-6-methoxyisoquinoline;ethane (PubChem CID 91465219) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 1-chloro-6-methoxyisoquinoline;ethane.

Molecular Properties

Compound Name1-chloro-6-methoxyisoquinoline;ethane
PubChem CID91465219
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name1-chloro-6-methoxyisoquinoline;ethane
SMILESCC.COc1ccc2c(Cl)nccc2c1
InChIInChI=1S/C10H8ClNO.C2H6/c1-13-8-2-3-9-7(6-8)4-5-12-10(9)11;1-2/h2-6H,1H3;1-2H3
InChIKeyPDACVMDAIWJFMW-UHFFFAOYSA-N
XLogP3.92
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.92
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

(1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol
CID 170614551
1-chloro-6-[(2,2-difluorocyclopropyl)methoxy]isoquinoline
CID 170435673
2-(6-methoxyisoquinolin-1-yl)propan-2-ol
CID 116995429
1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline
CID 175032072
6-methoxyisoquinoline-1-carboximidamide
CID 82573378
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-3-(6-methoxyisoquinolin-1-yl)oxyaniline
CID 106540158
N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
CID 106542661
1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline
CID 170450683
1-(4-iodophenoxy)-6-methoxyisoquinoline
CID 106536960
(S)-(6-methoxyisoquinolin-1-yl)-(4-methoxyphenyl)methanol
CID 125482431
(6-methoxyisoquinolin-1-yl) hydrogen carbonate
CID 70843477

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methoxyisoquinoline;ethane?
The IUPAC name of 1-chloro-6-methoxyisoquinoline;ethane (CID 91465219) is 1-chloro-6-methoxyisoquinoline;ethane.
What is the SMILES notation for 1-chloro-6-methoxyisoquinoline;ethane?
The canonical SMILES for 1-chloro-6-methoxyisoquinoline;ethane is CC.COc1ccc2c(Cl)nccc2c1.
What is the InChIKey of 1-chloro-6-methoxyisoquinoline;ethane?
The InChIKey is PDACVMDAIWJFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO.C2H6/c1-13-8-2-3-9-7(6-8)4-5-12-10(9)11;1-2/h2-6H,1H3;1-2H3.
What are the key properties of 1-chloro-6-methoxyisoquinoline;ethane?
1-chloro-6-methoxyisoquinoline;ethane has a molecular weight of 223.70 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methoxyisoquinoline;ethane is sourced from PubChem (CID 91465219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).