4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine

C36H38BBrN6O2 — CID 159333546

IUPAC4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
SMILESCC1(C)OB(c2ccc3c(c2N)CCC3)OC1(C)C.[C-]#[N+]c1cc(-c2ccc3c(c2N)CCC3)ccn1.[C-]#[N+]c1cc(Br)ccn1
InChIInChI=1S/C15H22BNO2.C15H13N3.C6H3BrN2/c1-14(2)15(3,4)19-16(18-14)12-9-8-10-6-5-7-11(10)13(12)17;1-17-14-9-11(7-8-18-14)13-6-5-10-3-2-4-12(10)15(13)16;1-8-6-4-5(7)2-3-9-6/h8-9H,5-7,17H2,1-4H3;5-9H,2-4,16H2;2-4H
InChIKeyLFGAALCZOOUSEQ-UHFFFAOYSA-N
MW677.46 g/mol
LogP7.82
Rot. Bonds2

About 4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine

4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine (PubChem CID 159333546) has the molecular formula C36H38BBrN6O2 and a molecular weight of 677.46 g/mol. Its IUPAC name is 4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine.

Molecular Properties

Compound Name4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
PubChem CID159333546
Molecular FormulaC36H38BBrN6O2
Molecular Weight677.46 g/mol
Exact Mass676.23
IUPAC Name4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
SMILESCC1(C)OB(c2ccc3c(c2N)CCC3)OC1(C)C.[C-]#[N+]c1cc(-c2ccc3c(c2N)CCC3)ccn1.[C-]#[N+]c1cc(Br)ccn1
InChIInChI=1S/C15H22BNO2.C15H13N3.C6H3BrN2/c1-14(2)15(3,4)19-16(18-14)12-9-8-10-6-5-7-11(10)13(12)17;1-17-14-9-11(7-8-18-14)13-6-5-10-3-2-4-12(10)15(13)16;1-8-6-4-5(7)2-3-9-6/h8-9H,5-7,17H2,1-4H3;5-9H,2-4,16H2;2-4H
InChIKeyLFGAALCZOOUSEQ-UHFFFAOYSA-N
XLogP7.82
TPSA105.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.46
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine with MolForge

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Related Compounds

4-(4-amino-2,3-dihydro-1H-inden-5-yl)pyridine-2-carbonitrile;5-bromo-2,3-dihydro-1H-inden-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 157202105
4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 157316894
4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
CID 159604967
3-bromo-2-nitropyridine;3-(3H-inden-4-yl)-2-nitropyridine;2-(3H-inden-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160139360
4-bromopyridin-2-amine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
CID 160768937
2-Bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 161000146
4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-N,N-dimethylpyridin-2-amine;4-bromo-N,N-dimethylpyridin-2-amine;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161479691
5-bromo-2,3-dihydro-1H-inden-4-amine;5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 161664841
4-Bromo-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161989255

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine?
The IUPAC name of 4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine (CID 159333546) is 4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine.
What is the SMILES notation for 4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine?
The canonical SMILES for 4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine is CC1(C)OB(c2ccc3c(c2N)CCC3)OC1(C)C.[C-]#[N+]c1cc(-c2ccc3c(c2N)CCC3)ccn1.[C-]#[N+]c1cc(Br)ccn1.
What is the InChIKey of 4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine?
The InChIKey is LFGAALCZOOUSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO2.C15H13N3.C6H3BrN2/c1-14(2)15(3,4)19-16(18-14)12-9-8-10-6-5-7-11(10)13(12)17;1-17-14-9-11(7-8-18-14)13-6-5-10-3-2-4-12(10)15(13)16;1-8-6-4-5(7)2-3-9-6/h8-9H,5-7,17H2,1-4H3;5-9H,2-4,16H2;2-4H.
What are the key properties of 4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine?
4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine has a molecular weight of 677.46 g/mol, XLogP of 7.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine is sourced from PubChem (CID 159333546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).