(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate

C12H15NO3 — CID 69042192

IUPAC(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate
SMILESCC1Cc2cc(OC(=O)O)ccc2CN1C
InChIInChI=1S/C12H15NO3/c1-8-5-10-6-11(16-12(14)15)4-3-9(10)7-13(8)2/h3-4,6,8H,5,7H2,1-2H3,(H,14,15)
InChIKeyGMSTXYPNAMZNSM-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.12
Rot. Bonds1

About (2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate

(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate (PubChem CID 69042192) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate.

Molecular Properties

Compound Name(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate
PubChem CID69042192
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate
SMILESCC1Cc2cc(OC(=O)O)ccc2CN1C
InChIInChI=1S/C12H15NO3/c1-8-5-10-6-11(16-12(14)15)4-3-9(10)7-13(8)2/h3-4,6,8H,5,7H2,1-2H3,(H,14,15)
InChIKeyGMSTXYPNAMZNSM-UHFFFAOYSA-N
XLogP2.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate?
The IUPAC name of (2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate (CID 69042192) is (2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate.
What is the SMILES notation for (2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate?
The canonical SMILES for (2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate is CC1Cc2cc(OC(=O)O)ccc2CN1C.
What is the InChIKey of (2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate?
The InChIKey is GMSTXYPNAMZNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-5-10-6-11(16-12(14)15)4-3-9(10)7-13(8)2/h3-4,6,8H,5,7H2,1-2H3,(H,14,15).
What are the key properties of (2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate?
(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate has a molecular weight of 221.26 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl) hydrogen carbonate is sourced from PubChem (CID 69042192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).