dipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate

C85H77Br2Cl4K2N9O19 — CID 158406334

IUPACdipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate
SMILESCCOc1cnc(Cl)c2ccc(OC)cc12.CCOc1cnc(Cl)c2ccc(OC)cc12.COc1ccc2c(=O)[nH]cc(Br)c2c1.COc1ccc2c(=O)[nH]ccc2c1.COc1ccc2c(Cl)ncc(Br)c2c1.COc1ccc2c(Cl)ncc(O)c2c1.COc1cccc(/C=C/C(=O)N=[N+]=[N-])c1.COc1cccc(/C=C/C(=O)O)c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/2C12H12ClNO2.C10H7BrClNO.C10H8BrNO2.C10H8ClNO2.C10H9N3O2.C10H9NO2.C10H10O3.CH2O3.2K.H/c2*1-3-16-11-7-14-12(13)9-5-4-8(15-2)6-10(9)11;1-14-6-2-3-7-8(4-6)9(11)5-13-10(7)12;1-14-6-2-3-7-8(4-6)9(11)5-12-10(7)13;1-14-6-2-3-7-8(4-6)9(13)5-12-10(7)11;1-15-9-4-2-3-8(7-9)5-6-10(14)12-13-11;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12;1-13-9-4-2-3-8(7-9)5-6-10(11)12;2-1-4-3;;;/h2*4-7H,3H2,1-2H3;2-5H,1H3;2-5H,1H3,(H,12,13);2-5,13H,1H3;2-7H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3,(H,11,12);1,3H;;;/q;;;;;;;;;2*+1;-1/p-1/b;;;;;6-5+;;6-5+;;;;
InChIKeyDBKWCLZVZTYOBV-YOEQJNEBSA-M
MW1908.41 g/mol
LogP13.58
Rot. Bonds17

About dipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate

dipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate (PubChem CID 158406334) has the molecular formula C85H77Br2Cl4K2N9O19 and a molecular weight of 1908.41 g/mol. Its IUPAC name is dipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate.

Molecular Properties

Compound Namedipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate
PubChem CID158406334
Molecular FormulaC85H77Br2Cl4K2N9O19
Molecular Weight1908.41 g/mol
Exact Mass1903.17
IUPAC Namedipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate
SMILESCCOc1cnc(Cl)c2ccc(OC)cc12.CCOc1cnc(Cl)c2ccc(OC)cc12.COc1ccc2c(=O)[nH]cc(Br)c2c1.COc1ccc2c(=O)[nH]ccc2c1.COc1ccc2c(Cl)ncc(Br)c2c1.COc1ccc2c(Cl)ncc(O)c2c1.COc1cccc(/C=C/C(=O)N=[N+]=[N-])c1.COc1cccc(/C=C/C(=O)O)c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/2C12H12ClNO2.C10H7BrClNO.C10H8BrNO2.C10H8ClNO2.C10H9N3O2.C10H9NO2.C10H10O3.CH2O3.2K.H/c2*1-3-16-11-7-14-12(13)9-5-4-8(15-2)6-10(9)11;1-14-6-2-3-7-8(4-6)9(11)5-13-10(7)12;1-14-6-2-3-7-8(4-6)9(11)5-12-10(7)13;1-14-6-2-3-7-8(4-6)9(13)5-12-10(7)11;1-15-9-4-2-3-8(7-9)5-6-10(14)12-13-11;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12;1-13-9-4-2-3-8(7-9)5-6-10(11)12;2-1-4-3;;;/h2*4-7H,3H2,1-2H3;2-5H,1H3;2-5H,1H3,(H,12,13);2-5,13H,1H3;2-7H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3,(H,11,12);1,3H;;;/q;;;;;;;;;2*+1;-1/p-1/b;;;;;6-5+;;6-5+;;;;
InChIKeyDBKWCLZVZTYOBV-YOEQJNEBSA-M
XLogP13.58
TPSA382.30 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001908.41
LogP ≤ 513.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze dipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate?
The IUPAC name of dipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate (CID 158406334) is dipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate.
What is the SMILES notation for dipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate?
The canonical SMILES for dipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate is CCOc1cnc(Cl)c2ccc(OC)cc12.CCOc1cnc(Cl)c2ccc(OC)cc12.COc1ccc2c(=O)[nH]cc(Br)c2c1.COc1ccc2c(=O)[nH]ccc2c1.COc1ccc2c(Cl)ncc(Br)c2c1.COc1ccc2c(Cl)ncc(O)c2c1.COc1cccc(/C=C/C(=O)N=[N+]=[N-])c1.COc1cccc(/C=C/C(=O)O)c1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate?
The InChIKey is DBKWCLZVZTYOBV-YOEQJNEBSA-M. The full InChI is InChI=1S/2C12H12ClNO2.C10H7BrClNO.C10H8BrNO2.C10H8ClNO2.C10H9N3O2.C10H9NO2.C10H10O3.CH2O3.2K.H/c2*1-3-16-11-7-14-12(13)9-5-4-8(15-2)6-10(9)11;1-14-6-2-3-7-8(4-6)9(11)5-13-10(7)12;1-14-6-2-3-7-8(4-6)9(11)5-12-10(7)13;1-14-6-2-3-7-8(4-6)9(13)5-12-10(7)11;1-15-9-4-2-3-8(7-9)5-6-10(14)12-13-11;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12;1-13-9-4-2-3-8(7-9)5-6-10(11)12;2-1-4-3;;;/h2*4-7H,3H2,1-2H3;2-5H,1H3;2-5H,1H3,(H,12,13);2-5,13H,1H3;2-7H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3,(H,11,12);1,3H;;;/q;;;;;;;;;2*+1;-1/p-1/b;;;;;6-5+;;6-5+;;;;.
What are the key properties of dipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate?
dipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate has a molecular weight of 1908.41 g/mol, XLogP of 13.58, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-bromo-1-chloro-6-methoxyisoquinoline;4-bromo-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-4-ethoxy-6-methoxyisoquinoline);1-chloro-6-methoxyisoquinolin-4-ol;hydride;6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide;oxido formate is sourced from PubChem (CID 158406334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).