6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one

C17H13BrN2O4 — CID 135875616

IUPAC6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(O)c(O)c2)c2cc(Br)ccc12
InChIInChI=1S/C17H13BrN2O4/c18-10-2-3-11-12(6-10)13(17(24)20-16(11)23)8-19-7-9-1-4-14(21)15(22)5-9/h1-6,8,21-22H,7H2,(H2,20,23,24)/b19-8+
InChIKeyLOYIDQFUOAIJMJ-UFWORHAWSA-N
MW389.21 g/mol
LogP3.03
Rot. Bonds3

About 6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one

6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 135875616) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is 6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
PubChem CID135875616
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(O)c(O)c2)c2cc(Br)ccc12
InChIInChI=1S/C17H13BrN2O4/c18-10-2-3-11-12(6-10)13(17(24)20-16(11)23)8-19-7-9-1-4-14(21)15(22)5-9/h1-6,8,21-22H,7H2,(H2,20,23,24)/b19-8+
InChIKeyLOYIDQFUOAIJMJ-UFWORHAWSA-N
XLogP3.03
TPSA105.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one (CID 135875616) is 6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/Cc2ccc(O)c(O)c2)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is LOYIDQFUOAIJMJ-UFWORHAWSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c18-10-2-3-11-12(6-10)13(17(24)20-16(11)23)8-19-7-9-1-4-14(21)15(22)5-9/h1-6,8,21-22H,7H2,(H2,20,23,24)/b19-8+.
What are the key properties of 6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 389.21 g/mol, XLogP of 3.03, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135875616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).