ethane;6-ethylisoquinoline-1-carboxylic acid

C14H17NO2 — CID 170613134

IUPACethane;6-ethylisoquinoline-1-carboxylic acid
SMILESCC.CCc1ccc2c(C(=O)O)nccc2c1
InChIInChI=1S/C12H11NO2.C2H6/c1-2-8-3-4-10-9(7-8)5-6-13-11(10)12(14)15;1-2/h3-7H,2H2,1H3,(H,14,15);1-2H3
InChIKeyUHANSGKETMGZNX-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.52
Rot. Bonds2

About ethane;6-ethylisoquinoline-1-carboxylic acid

ethane;6-ethylisoquinoline-1-carboxylic acid (PubChem CID 170613134) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethane;6-ethylisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Nameethane;6-ethylisoquinoline-1-carboxylic acid
PubChem CID170613134
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethane;6-ethylisoquinoline-1-carboxylic acid
SMILESCC.CCc1ccc2c(C(=O)O)nccc2c1
InChIInChI=1S/C12H11NO2.C2H6/c1-2-8-3-4-10-9(7-8)5-6-13-11(10)12(14)15;1-2/h3-7H,2H2,1H3,(H,14,15);1-2H3
InChIKeyUHANSGKETMGZNX-UHFFFAOYSA-N
XLogP3.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-ethylisoquinoline-1-carboxylic acid
CID 70845015
6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride
CID 166176614
6-ethylquinoline-4-carboxylic acid
CID 83527113
ethyl 6-hydroxyisoquinoline-1-carboxylate
CID 136951521
3-(2,5-diethylphenyl)pyridine-2-carboxylic acid
CID 107525268
6-ethyl-1-piperazin-1-ylisoquinoline
CID 82276441
ethane;7-ethylisoquinolin-1-amine
CID 143545828
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid
CID 82572007
7-ethyl-4-oxo-1H-cinnoline-3-carboxylic acid
CID 84819583
6-ethyl-1-methoxyisoquinoline-4-carboxylic acid
CID 84694428
methyl 6-chloroisoquinoline-1-carboxylate
CID 82572070
1-ethoxyisoquinoline-6-carboxylic acid
CID 82569742

Frequently Asked Questions

What is the IUPAC name of ethane;6-ethylisoquinoline-1-carboxylic acid?
The IUPAC name of ethane;6-ethylisoquinoline-1-carboxylic acid (CID 170613134) is ethane;6-ethylisoquinoline-1-carboxylic acid.
What is the SMILES notation for ethane;6-ethylisoquinoline-1-carboxylic acid?
The canonical SMILES for ethane;6-ethylisoquinoline-1-carboxylic acid is CC.CCc1ccc2c(C(=O)O)nccc2c1.
What is the InChIKey of ethane;6-ethylisoquinoline-1-carboxylic acid?
The InChIKey is UHANSGKETMGZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2.C2H6/c1-2-8-3-4-10-9(7-8)5-6-13-11(10)12(14)15;1-2/h3-7H,2H2,1H3,(H,14,15);1-2H3.
What are the key properties of ethane;6-ethylisoquinoline-1-carboxylic acid?
ethane;6-ethylisoquinoline-1-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethylisoquinoline-1-carboxylic acid is sourced from PubChem (CID 170613134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).