bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate

C16H10BrNO4 — CID 155163629

IUPACbromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
SMILESO=C(OBr)c1ncc2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C16H10BrNO4/c17-22-16(20)14-15(19)13-7-6-12(8-10(13)9-18-14)21-11-4-2-1-3-5-11/h1-9,19H
InChIKeyFRTDBLAFIFTYHJ-UHFFFAOYSA-N
MW360.16 g/mol
LogP4.20
Rot. Bonds3

About bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate

bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate (PubChem CID 155163629) has the molecular formula C16H10BrNO4 and a molecular weight of 360.16 g/mol. Its IUPAC name is bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
PubChem CID155163629
Molecular FormulaC16H10BrNO4
Molecular Weight360.16 g/mol
Exact Mass358.98
IUPAC Namebromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
SMILESO=C(OBr)c1ncc2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C16H10BrNO4/c17-22-16(20)14-15(19)13-7-6-12(8-10(13)9-18-14)21-11-4-2-1-3-5-11/h1-9,19H
InChIKeyFRTDBLAFIFTYHJ-UHFFFAOYSA-N
XLogP4.20
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-hydroxy-7-phenoxyisoquinolin-3-yl)-morpholin-4-ylmethanone
CID 156896926
2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid
CID 66860563
2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 70806926
butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712966
2-[[4-hydroxy-7-(2-methoxyphenoxy)isoquinoline-3-carbonyl]amino]propanoic acid
CID 69329298
2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784307
formic acid;7-phenoxyisoquinolin-4-ol
CID 175369132
2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11269324
ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
CID 155782315
2-[[4-[hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 68916509
2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid
CID 69302825
2-[[4-[(S)-hydroxy(methoxy)methyl]-7-phenoxyisoquinoline-3-carbonyl]amino]propanoic acid
CID 69444395

Frequently Asked Questions

What is the IUPAC name of bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate?
The IUPAC name of bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate (CID 155163629) is bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate.
What is the SMILES notation for bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate?
The canonical SMILES for bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate is O=C(OBr)c1ncc2cc(Oc3ccccc3)ccc2c1O.
What is the InChIKey of bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate?
The InChIKey is FRTDBLAFIFTYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO4/c17-22-16(20)14-15(19)13-7-6-12(8-10(13)9-18-14)21-11-4-2-1-3-5-11/h1-9,19H.
What are the key properties of bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate?
bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate has a molecular weight of 360.16 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 155163629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).