6-bromo-1-ethoxy-2H-isoquinolin-3-one

C11H10BrNO2 — CID 138974387

IUPAC6-bromo-1-ethoxy-2H-isoquinolin-3-one
SMILESCCOc1[nH]c(=O)cc2cc(Br)ccc12
InChIInChI=1S/C11H10BrNO2/c1-2-15-11-9-4-3-8(12)5-7(9)6-10(14)13-11/h3-6H,2H2,1H3,(H,13,14)
InChIKeySBZAMHPPNNNEJR-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.69
Rot. Bonds2

About 6-bromo-1-ethoxy-2H-isoquinolin-3-one

6-bromo-1-ethoxy-2H-isoquinolin-3-one (PubChem CID 138974387) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 6-bromo-1-ethoxy-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-bromo-1-ethoxy-2H-isoquinolin-3-one
PubChem CID138974387
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name6-bromo-1-ethoxy-2H-isoquinolin-3-one
SMILESCCOc1[nH]c(=O)cc2cc(Br)ccc12
InChIInChI=1S/C11H10BrNO2/c1-2-15-11-9-4-3-8(12)5-7(9)6-10(14)13-11/h3-6H,2H2,1H3,(H,13,14)
InChIKeySBZAMHPPNNNEJR-UHFFFAOYSA-N
XLogP2.69
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-1-ethyl-2H-isoquinolin-3-one
CID 59107795
2-bromo-7-ethoxynaphthalene
CID 22240149
5-(4-bromo-2-ethoxyphenyl)-1,2-oxazol-3-one
CID 135380840
ethyl 7-bromo-4-methoxynaphthalene-2-carboxylate
CID 90202516
7-ethoxy-4-methyl-1H-quinolin-2-one
CID 121226556
ethyl 4-amino-2-ethoxy-6-oxo-1H-pyridine-3-carboxylate
CID 13086384
6-bromo-3-ethoxy-1-benzothiophene-2-thiol
CID 131098357
2-bromo-1-(4-bromo-2-ethoxyphenyl)ethanone
CID 22121450
6-bromo-3-ethoxy-1-benzothiophen-2-amine
CID 131075965
2-bromo-6-(ethoxymethoxy)naphthalene
CID 65369248
methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate
CID 165461365
ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate
CID 135726667

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-ethoxy-2H-isoquinolin-3-one?
The IUPAC name of 6-bromo-1-ethoxy-2H-isoquinolin-3-one (CID 138974387) is 6-bromo-1-ethoxy-2H-isoquinolin-3-one.
What is the SMILES notation for 6-bromo-1-ethoxy-2H-isoquinolin-3-one?
The canonical SMILES for 6-bromo-1-ethoxy-2H-isoquinolin-3-one is CCOc1[nH]c(=O)cc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-ethoxy-2H-isoquinolin-3-one?
The InChIKey is SBZAMHPPNNNEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-2-15-11-9-4-3-8(12)5-7(9)6-10(14)13-11/h3-6H,2H2,1H3,(H,13,14).
What are the key properties of 6-bromo-1-ethoxy-2H-isoquinolin-3-one?
6-bromo-1-ethoxy-2H-isoquinolin-3-one has a molecular weight of 268.11 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-ethoxy-2H-isoquinolin-3-one is sourced from PubChem (CID 138974387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).