iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol

C11H16INO2 — CID 23621205

IUPACiodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCI.CN1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C10H13NO2.CH3I/c1-11-3-2-7-4-9(12)10(13)5-8(7)6-11;1-2/h4-5,12-13H,2-3,6H2,1H3;1H3
InChIKeyCRWJXWDEGBLMPG-UHFFFAOYSA-N
MW321.16 g/mol
LogP2.14
Rot. Bonds

About iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol

iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol (PubChem CID 23621205) has the molecular formula C11H16INO2 and a molecular weight of 321.16 g/mol. Its IUPAC name is iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol.

Molecular Properties

Compound Nameiodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
PubChem CID23621205
Molecular FormulaC11H16INO2
Molecular Weight321.16 g/mol
Exact Mass321.02
IUPAC Nameiodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
SMILESCI.CN1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C10H13NO2.CH3I/c1-11-3-2-7-4-9(12)10(13)5-8(7)6-11;1-2/h4-5,12-13H,2-3,6H2,1H3;1H3
InChIKeyCRWJXWDEGBLMPG-UHFFFAOYSA-N
XLogP2.14
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol with MolForge

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Launch Full Analysis

Related Compounds

7-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 84703157
7-amino-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 84656604
6,7-diethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395760
6-iodo-N,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 170318472
6-methyl-3,5,7,8-tetrahydrodioxolo[3,4-g]isoquinoline
CID 23618500
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 110457273
2-methyl-7-prop-1-en-2-yl-3,4-dihydro-1H-isoquinoline
CID 143924095
6-bromo-2-methyl-3,4-dihydro-1H-isoquinoline
CID 53408381
6-chloro-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaen-5-ol
CID 11573628
6-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 134564878
6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 59441854

Frequently Asked Questions

What is the IUPAC name of iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The IUPAC name of iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol (CID 23621205) is iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol.
What is the SMILES notation for iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The canonical SMILES for iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol is CI.CN1CCc2cc(O)c(O)cc2C1.
What is the InChIKey of iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
The InChIKey is CRWJXWDEGBLMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.CH3I/c1-11-3-2-7-4-9(12)10(13)5-8(7)6-11;1-2/h4-5,12-13H,2-3,6H2,1H3;1H3.
What are the key properties of iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol?
iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol has a molecular weight of 321.16 g/mol, XLogP of 2.14, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol is sourced from PubChem (CID 23621205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).