iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

C12H14INO2 — CID 143581392

IUPACiodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC1(C)CN(C(=O)OI)Cc2ccccc21
InChIInChI=1S/C12H14INO2/c1-12(2)8-14(11(15)16-13)7-9-5-3-4-6-10(9)12/h3-6H,7-8H2,1-2H3
InChIKeyPEXAICZZFLUNKW-UHFFFAOYSA-N
MW331.15 g/mol
LogP3.27
Rot. Bonds

About iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 143581392) has the molecular formula C12H14INO2 and a molecular weight of 331.15 g/mol. Its IUPAC name is iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameiodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID143581392
Molecular FormulaC12H14INO2
Molecular Weight331.15 g/mol
Exact Mass331.01
IUPAC Nameiodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC1(C)CN(C(=O)OI)Cc2ccccc21
InChIInChI=1S/C12H14INO2/c1-12(2)8-14(11(15)16-13)7-9-5-3-4-6-10(9)12/h3-6H,7-8H2,1-2H3
InChIKeyPEXAICZZFLUNKW-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (CID 143581392) is iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is CC1(C)CN(C(=O)OI)Cc2ccccc21.
What is the InChIKey of iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is PEXAICZZFLUNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO2/c1-12(2)8-14(11(15)16-13)7-9-5-3-4-6-10(9)12/h3-6H,7-8H2,1-2H3.
What are the key properties of iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 331.15 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 143581392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).