4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one

C34H26Br4N2O6 — CID 159276028

IUPAC4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one
SMILESO=c1c2ccc(O)cc2c(C(Br)CBr)cn1-c1ccc(O)cc1.O=c1c2ccc(O)cc2c(C(Br)CBr)cn1-c1ccc(O)cc1
InChIInChI=1S/2C17H13Br2NO3/c2*18-8-16(19)15-9-20(10-1-3-11(21)4-2-10)17(23)13-6-5-12(22)7-14(13)15/h2*1-7,9,16,21-22H,8H2
InChIKeyKYHZJWAVRBSUJB-UHFFFAOYSA-N
MW878.21 g/mol
LogP8.47
Rot. Bonds6

About 4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one

4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one (PubChem CID 159276028) has the molecular formula C34H26Br4N2O6 and a molecular weight of 878.21 g/mol. Its IUPAC name is 4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one
PubChem CID159276028
Molecular FormulaC34H26Br4N2O6
Molecular Weight878.21 g/mol
Exact Mass873.85
IUPAC Name4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one
SMILESO=c1c2ccc(O)cc2c(C(Br)CBr)cn1-c1ccc(O)cc1.O=c1c2ccc(O)cc2c(C(Br)CBr)cn1-c1ccc(O)cc1
InChIInChI=1S/2C17H13Br2NO3/c2*18-8-16(19)15-9-20(10-1-3-11(21)4-2-10)17(23)13-6-5-12(22)7-14(13)15/h2*1-7,9,16,21-22H,8H2
InChIKeyKYHZJWAVRBSUJB-UHFFFAOYSA-N
XLogP8.47
TPSA124.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.21
LogP ≤ 58.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one?
The IUPAC name of 4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one (CID 159276028) is 4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one?
The canonical SMILES for 4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one is O=c1c2ccc(O)cc2c(C(Br)CBr)cn1-c1ccc(O)cc1.O=c1c2ccc(O)cc2c(C(Br)CBr)cn1-c1ccc(O)cc1.
What is the InChIKey of 4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one?
The InChIKey is KYHZJWAVRBSUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13Br2NO3/c2*18-8-16(19)15-9-20(10-1-3-11(21)4-2-10)17(23)13-6-5-12(22)7-14(13)15/h2*1-7,9,16,21-22H,8H2.
What are the key properties of 4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one?
4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one has a molecular weight of 878.21 g/mol, XLogP of 8.47, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dibromoethyl)-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1-one is sourced from PubChem (CID 159276028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).