2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C37H44BBrN4O4 — CID 162223779

IUPAC2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESC.COc1ccc(Br)c(C#N)c1.Cc1cccc(N)c1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1ccc(OC)cc1-c1c(C)cccc1N
InChIInChI=1S/C15H14N2O.C13H20BNO2.C8H6BrNO.CH4/c1-10-5-4-6-13(16)15(10)12-9-11(18-3)7-8-14(12)17-2;1-9-7-6-8-10(15)11(9)14-16-12(2,3)13(4,5)17-14;1-11-7-2-3-8(9)6(4-7)5-10;/h4-9H,16H2,1,3H3;6-8H,15H2,1-5H3;2-4H,1H3;1H4
InChIKeyZUMBLMQWKNFAMQ-UHFFFAOYSA-N
MW699.50 g/mol
LogP8.65
Rot. Bonds4

About 2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 162223779) has the molecular formula C37H44BBrN4O4 and a molecular weight of 699.50 g/mol. Its IUPAC name is 2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID162223779
Molecular FormulaC37H44BBrN4O4
Molecular Weight699.50 g/mol
Exact Mass698.26
IUPAC Name2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESC.COc1ccc(Br)c(C#N)c1.Cc1cccc(N)c1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1ccc(OC)cc1-c1c(C)cccc1N
InChIInChI=1S/C15H14N2O.C13H20BNO2.C8H6BrNO.CH4/c1-10-5-4-6-13(16)15(10)12-9-11(18-3)7-8-14(12)17-2;1-9-7-6-8-10(15)11(9)14-16-12(2,3)13(4,5)17-14;1-11-7-2-3-8(9)6(4-7)5-10;/h4-9H,16H2,1,3H3;6-8H,15H2,1-5H3;2-4H,1H3;1H4
InChIKeyZUMBLMQWKNFAMQ-UHFFFAOYSA-N
XLogP8.65
TPSA117.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.50
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850
2-bromo-5-(trifluoromethyl)benzonitrile;2-(4,5-difluoro-2-isocyanophenyl)-5-(trifluoromethyl)benzonitrile;4,5-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 160713711
4-(3-amino-2-methylphenoxy)-2-bromobenzonitrile
CID 107280439
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525
2-[27-(2-isocyano-5-methoxyphenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5(23),6,8(22),9,11,13,15(38),16,18,20,24,27,29,31,33(37),34-nonadecaenyl]-4-methylbenzonitrile
CID 160810169
3-methoxy-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 170904519
2-N-[1-(4-methoxyphenyl)ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine
CID 70335844
2-(3-methoxyphenyl)-3-methylbenzonitrile
CID 172915337
5-methoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
CID 142794534
2-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75487393
bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-bromo-3,5-diisocyanobenzonitrile;3,5-diisocyano-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 158834370
2-bromo-4-(2-methylphenoxy)benzonitrile
CID 107276924

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 162223779) is 2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is C.COc1ccc(Br)c(C#N)c1.Cc1cccc(N)c1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1ccc(OC)cc1-c1c(C)cccc1N.
What is the InChIKey of 2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is ZUMBLMQWKNFAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O.C13H20BNO2.C8H6BrNO.CH4/c1-10-5-4-6-13(16)15(10)12-9-11(18-3)7-8-14(12)17-2;1-9-7-6-8-10(15)11(9)14-16-12(2,3)13(4,5)17-14;1-11-7-2-3-8(9)6(4-7)5-10;/h4-9H,16H2,1,3H3;6-8H,15H2,1-5H3;2-4H,1H3;1H4.
What are the key properties of 2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 699.50 g/mol, XLogP of 8.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxybenzonitrile;2-(2-isocyano-5-methoxyphenyl)-3-methylaniline;methane;3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 162223779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).