8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane

C28H30BBrN4O2 — CID 158160282

IUPAC8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane
SMILESC.C.[C-]#[N+]c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2cn1.[C-]#[N+]c1cc2cccc(Br)c2cn1
InChIInChI=1S/C16H17BN2O2.C10H5BrN2.2CH4/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-11-9-14(18-5)19-10-12(11)13;1-12-10-5-7-3-2-4-9(11)8(7)6-13-10;;/h6-10H,1-4H3;2-6H;2*1H4
InChIKeyFWELGPRYRSYPJE-UHFFFAOYSA-N
MW545.29 g/mol
LogP7.91
Rot. Bonds1

About 8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane

8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane (PubChem CID 158160282) has the molecular formula C28H30BBrN4O2 and a molecular weight of 545.29 g/mol. Its IUPAC name is 8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane.

Molecular Properties

Compound Name8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane
PubChem CID158160282
Molecular FormulaC28H30BBrN4O2
Molecular Weight545.29 g/mol
Exact Mass544.16
IUPAC Name8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane
SMILESC.C.[C-]#[N+]c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2cn1.[C-]#[N+]c1cc2cccc(Br)c2cn1
InChIInChI=1S/C16H17BN2O2.C10H5BrN2.2CH4/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-11-9-14(18-5)19-10-12(11)13;1-12-10-5-7-3-2-4-9(11)8(7)6-13-10;;/h6-10H,1-4H3;2-6H;2*1H4
InChIKeyFWELGPRYRSYPJE-UHFFFAOYSA-N
XLogP7.91
TPSA52.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.29
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 159194183
7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid
CID 90815470
3-Isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 153438011
8-Bromo-3-(4-methylpyrazol-1-yl)isoquinoline;methane;3-(4-methylpyrazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 157278045
5-Bromo-3-thionitrosoisoquinoline;7-bromo-3-thionitrosoisoquinoline
CID 157322992
ZINC;8-bromo-3-isocyanoisoquinoline;8-bromo-3-methylisoquinoline;methane;dicyanide
CID 157372617
6-Bromoisoquinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 158296469
(1-Aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158463703
4-(8-Bromoisoquinolin-3-yl)morpholine;methane;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine
CID 158806018
5-Bromoisoquinolin-1-amine;5-bromoisoquinoline;5-bromo-2-oxidoisoquinolin-2-ium
CID 158896562
6-Bromo-1-deuterioisoquinolin-3-amine;1,6-dibromoisoquinolin-3-amine;iodomethane;methane;vanadium
CID 158907985
4-(8-Bromoisoquinolin-3-yl)morpholine;4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]morpholine
CID 158913833

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane?
The IUPAC name of 8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane (CID 158160282) is 8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane.
What is the SMILES notation for 8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane?
The canonical SMILES for 8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane is C.C.[C-]#[N+]c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2cn1.[C-]#[N+]c1cc2cccc(Br)c2cn1.
What is the InChIKey of 8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane?
The InChIKey is FWELGPRYRSYPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN2O2.C10H5BrN2.2CH4/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-11-9-14(18-5)19-10-12(11)13;1-12-10-5-7-3-2-4-9(11)8(7)6-13-10;;/h6-10H,1-4H3;2-6H;2*1H4.
What are the key properties of 8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane?
8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane has a molecular weight of 545.29 g/mol, XLogP of 7.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-isocyanoisoquinoline;3-isocyano-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline;methane is sourced from PubChem (CID 158160282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).