6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C12H15NO3 — CID 11138678

IUPAC6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc2c(cc1OC)CN(C=O)CC2
InChIInChI=1S/C12H15NO3/c1-15-11-5-9-3-4-13(8-14)7-10(9)6-12(11)16-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyARFLPTKBAXCEKC-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.22
Rot. Bonds3

About 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 11138678) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID11138678
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1cc2c(cc1OC)CN(C=O)CC2
InChIInChI=1S/C12H15NO3/c1-15-11-5-9-3-4-13(8-14)7-10(9)6-12(11)16-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyARFLPTKBAXCEKC-UHFFFAOYSA-N
XLogP1.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 11138678) is 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is COc1cc2c(cc1OC)CN(C=O)CC2.
What is the InChIKey of 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is ARFLPTKBAXCEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-11-5-9-3-4-13(8-14)7-10(9)6-12(11)16-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 221.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 11138678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).