ethyl isoquinoline-3-carboxylate;hydrobromide

C12H12BrNO2 — CID 90674886

IUPACethyl isoquinoline-3-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C12H11NO2.BrH/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11;/h3-8H,2H2,1H3;1H
InChIKeyCHGIGHOHIURYPJ-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.99
Rot. Bonds2

About ethyl isoquinoline-3-carboxylate;hydrobromide

ethyl isoquinoline-3-carboxylate;hydrobromide (PubChem CID 90674886) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is ethyl isoquinoline-3-carboxylate;hydrobromide.

Molecular Properties

Compound Nameethyl isoquinoline-3-carboxylate;hydrobromide
PubChem CID90674886
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Nameethyl isoquinoline-3-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C12H11NO2.BrH/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11;/h3-8H,2H2,1H3;1H
InChIKeyCHGIGHOHIURYPJ-UHFFFAOYSA-N
XLogP2.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl isoquinoline-3-carboxylate;hydrobromide?
The IUPAC name of ethyl isoquinoline-3-carboxylate;hydrobromide (CID 90674886) is ethyl isoquinoline-3-carboxylate;hydrobromide.
What is the SMILES notation for ethyl isoquinoline-3-carboxylate;hydrobromide?
The canonical SMILES for ethyl isoquinoline-3-carboxylate;hydrobromide is Br.CCOC(=O)c1cc2ccccc2cn1.
What is the InChIKey of ethyl isoquinoline-3-carboxylate;hydrobromide?
The InChIKey is CHGIGHOHIURYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2.BrH/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11;/h3-8H,2H2,1H3;1H.
What are the key properties of ethyl isoquinoline-3-carboxylate;hydrobromide?
ethyl isoquinoline-3-carboxylate;hydrobromide has a molecular weight of 282.14 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl isoquinoline-3-carboxylate;hydrobromide is sourced from PubChem (CID 90674886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).