3-isoquinolin-1-yl-2,2-dimethylpropanoic acid

C14H15NO2 — CID 116995233

IUPAC3-isoquinolin-1-yl-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nccc2ccccc12)C(=O)O
InChIInChI=1S/C14H15NO2/c1-14(2,13(16)17)9-12-11-6-4-3-5-10(11)7-8-15-12/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyATTNQYLVJLYPFO-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.89
Rot. Bonds3

About 3-isoquinolin-1-yl-2,2-dimethylpropanoic acid

3-isoquinolin-1-yl-2,2-dimethylpropanoic acid (PubChem CID 116995233) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-isoquinolin-1-yl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-isoquinolin-1-yl-2,2-dimethylpropanoic acid
PubChem CID116995233
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name3-isoquinolin-1-yl-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nccc2ccccc12)C(=O)O
InChIInChI=1S/C14H15NO2/c1-14(2,13(16)17)9-12-11-6-4-3-5-10(11)7-8-15-12/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyATTNQYLVJLYPFO-UHFFFAOYSA-N
XLogP2.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(isoquinolin-1-ylmethyl)acetamide
CID 20717922
N-isoquinolin-1-yl-2,2-dimethylpropanamide
CID 598735
ethane;isoquinolin-1-ylmethanamine
CID 145267324
1-(1,1-difluoroethyl)isoquinoline
CID 150195084
isoquinolin-1-yl 2,2,2-trifluoroacetate
CID 57450719
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
1-[[2-(isoquinolin-1-ylmethyl)phenyl]methyl]isoquinoline
CID 23631798
isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide
CID 161469178
N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 56587846
2,2-dimethyl-3-(naphthalen-1-ylamino)propanoic acid
CID 79629217
2-(5-isoquinolin-1-yltetrazol-1-yl)-2-methylpropanoic acid
CID 66042998
1-[4-(dimethylamino)phenyl]-2-isoquinolin-1-ylethanone
CID 11529405

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-1-yl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-isoquinolin-1-yl-2,2-dimethylpropanoic acid (CID 116995233) is 3-isoquinolin-1-yl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-isoquinolin-1-yl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-isoquinolin-1-yl-2,2-dimethylpropanoic acid is CC(C)(Cc1nccc2ccccc12)C(=O)O.
What is the InChIKey of 3-isoquinolin-1-yl-2,2-dimethylpropanoic acid?
The InChIKey is ATTNQYLVJLYPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-14(2,13(16)17)9-12-11-6-4-3-5-10(11)7-8-15-12/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of 3-isoquinolin-1-yl-2,2-dimethylpropanoic acid?
3-isoquinolin-1-yl-2,2-dimethylpropanoic acid has a molecular weight of 229.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-1-yl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 116995233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).