2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride

C13H16ClNO3 — CID 142769161

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
SMILESCOc1cc2c(cc1OC)CN(CC(=O)Cl)CC2
InChIInChI=1S/C13H16ClNO3/c1-17-11-5-9-3-4-15(8-13(14)16)7-10(9)6-12(11)18-2/h5-6H,3-4,7-8H2,1-2H3
InChIKeyCCPMNXCJEIVOKO-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.83
Rot. Bonds4

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride (PubChem CID 142769161) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
PubChem CID142769161
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
SMILESCOc1cc2c(cc1OC)CN(CC(=O)Cl)CC2
InChIInChI=1S/C13H16ClNO3/c1-17-11-5-9-3-4-15(8-13(14)16)7-10(9)6-12(11)18-2/h5-6H,3-4,7-8H2,1-2H3
InChIKeyCCPMNXCJEIVOKO-UHFFFAOYSA-N
XLogP1.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetohydrazide
CID 30617763
propan-2-yl 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 60690207
6,7-dimethoxy-2-[(E)-2-methylbut-2-enyl]-3,4-dihydro-1H-isoquinoline
CID 783060
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
N-(1-adamantylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8760377
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one
CID 166245005
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 83956831
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801127
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 63028126

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride (CID 142769161) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride is COc1cc2c(cc1OC)CN(CC(=O)Cl)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride?
The InChIKey is CCPMNXCJEIVOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-17-11-5-9-3-4-15(8-13(14)16)7-10(9)6-12(11)18-2/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride has a molecular weight of 269.73 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride is sourced from PubChem (CID 142769161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).