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

C36H38BBrN6O2 — CID 157202105

IUPAC4-(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
SMILESCC1(C)OB(c2ccnc(C#N)c2)OC1(C)C.N#Cc1cc(-c2ccc3c(c2N)CCC3)ccn1.Nc1c(Br)ccc2c1CCC2
InChIInChI=1S/C15H13N3.C12H15BN2O2.C9H10BrN/c16-9-12-8-11(6-7-18-12)14-5-4-10-2-1-3-13(10)15(14)17;1-11(2)12(3,4)17-13(16-11)9-5-6-15-10(7-9)8-14;10-8-5-4-6-2-1-3-7(6)9(8)11/h4-8H,1-3,17H2;5-7H,1-4H3;4-5H,1-3,11H2
InChIKeyAQXMCWJMDMLYDT-UHFFFAOYSA-N
MW677.46 g/mol
LogP6.46
Rot. Bonds2

About 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

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 (PubChem CID 157202105) has the molecular formula C36H38BBrN6O2 and a molecular weight of 677.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID157202105
Molecular FormulaC36H38BBrN6O2
Molecular Weight677.46 g/mol
Exact Mass676.23
IUPAC Name4-(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
SMILESCC1(C)OB(c2ccnc(C#N)c2)OC1(C)C.N#Cc1cc(-c2ccc3c(c2N)CCC3)ccn1.Nc1c(Br)ccc2c1CCC2
InChIInChI=1S/C15H13N3.C12H15BN2O2.C9H10BrN/c16-9-12-8-11(6-7-18-12)14-5-4-10-2-1-3-13(10)15(14)17;1-11(2)12(3,4)17-13(16-11)9-5-6-15-10(7-9)8-14;10-8-5-4-6-2-1-3-7(6)9(8)11/h4-8H,1-3,17H2;5-7H,1-4H3;4-5H,1-3,11H2
InChIKeyAQXMCWJMDMLYDT-UHFFFAOYSA-N
XLogP6.46
TPSA143.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.46
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-fluoropyridine;5-bromo-6-methyl-2,3-dihydro-1H-inden-4-amine;5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-amine;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
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5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-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
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5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine
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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
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sodium;3,6-bis(4-methylphenyl)-9H-fluorene;4-bromo-2,3,5,6-tetrafluorobenzonitrile;5-(4-cyano-2,3,5,6-tetrafluorophenyl)pyridine-2-carbonitrile;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
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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
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5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
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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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2ccnc(C#N)c2)OC1(C)C.N#Cc1cc(-c2ccc3c(c2N)CCC3)ccn1.Nc1c(Br)ccc2c1CCC2.
What is the InChIKey of 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?
The InChIKey is AQXMCWJMDMLYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3.C12H15BN2O2.C9H10BrN/c16-9-12-8-11(6-7-18-12)14-5-4-10-2-1-3-13(10)15(14)17;1-11(2)12(3,4)17-13(16-11)9-5-6-15-10(7-9)8-14;10-8-5-4-6-2-1-3-7(6)9(8)11/h4-8H,1-3,17H2;5-7H,1-4H3;4-5H,1-3,11H2.
What are the key properties of 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?
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 has a molecular weight of 677.46 g/mol, XLogP of 6.46, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157202105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).