methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate

C15H16BrNO2 — CID 122582153

IUPACmethyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc2cncc(Br)c2c1
InChIInChI=1S/C15H16BrNO2/c1-15(2,14(18)19-3)7-10-4-5-11-8-17-9-13(16)12(11)6-10/h4-6,8-9H,7H2,1-3H3
InChIKeyGEACUZHWMDZOTE-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.74
Rot. Bonds3

About methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate

methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate (PubChem CID 122582153) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate
PubChem CID122582153
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Namemethyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc2cncc(Br)c2c1
InChIInChI=1S/C15H16BrNO2/c1-15(2,14(18)19-3)7-10-4-5-11-8-17-9-13(16)12(11)6-10/h4-6,8-9H,7H2,1-3H3
InChIKeyGEACUZHWMDZOTE-UHFFFAOYSA-N
XLogP3.74
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[4-(4-cyanonaphthalen-1-yl)isoquinolin-6-yl]-2,2-dimethylpropanoate
CID 122582211
methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
CID 117275044
methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957512
methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate
CID 116927586
methyl 3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 67520417
methyl 3-(4-ethoxyphenyl)-2,2-dimethylpropanoate
CID 116927544
methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate
CID 176886436
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
4-bromo-6-(bromomethyl)isoquinoline;tert-butyl 5-[(4-bromoisoquinolin-6-yl)methoxy]pentanoate;tert-butyl 5-hydroxypentanoate
CID 159245602
methyl 2,2-dimethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoate
CID 116927593
methyl 2,2-dimethyl-3-(1H-pyrrol-3-yl)propanoate
CID 116927561
methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate
CID 79622787

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate (CID 122582153) is methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1ccc2cncc(Br)c2c1.
What is the InChIKey of methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate?
The InChIKey is GEACUZHWMDZOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-15(2,14(18)19-3)7-10-4-5-11-8-17-9-13(16)12(11)6-10/h4-6,8-9H,7H2,1-3H3.
What are the key properties of methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate?
methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate has a molecular weight of 322.20 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromoisoquinolin-6-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 122582153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).