2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile

C17H16BrN3 — CID 69340143

IUPAC2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile
SMILESN#CC(c1ccc2c(c1)CCNCC2)c1ccc(Br)cn1
InChIInChI=1S/C17H16BrN3/c18-15-3-4-17(21-11-15)16(10-19)14-2-1-12-5-7-20-8-6-13(12)9-14/h1-4,9,11,16,20H,5-8H2
InChIKeyJHASCQABYFZXQO-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.19
Rot. Bonds2

About 2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile

2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile (PubChem CID 69340143) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile
PubChem CID69340143
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile
SMILESN#CC(c1ccc2c(c1)CCNCC2)c1ccc(Br)cn1
InChIInChI=1S/C17H16BrN3/c18-15-3-4-17(21-11-15)16(10-19)14-2-1-12-5-7-20-8-6-13(12)9-14/h1-4,9,11,16,20H,5-8H2
InChIKeyJHASCQABYFZXQO-UHFFFAOYSA-N
XLogP3.19
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile (CID 69340143) is 2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile is N#CC(c1ccc2c(c1)CCNCC2)c1ccc(Br)cn1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile?
The InChIKey is JHASCQABYFZXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c18-15-3-4-17(21-11-15)16(10-19)14-2-1-12-5-7-20-8-6-13(12)9-14/h1-4,9,11,16,20H,5-8H2.
What are the key properties of 2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile?
2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile has a molecular weight of 342.24 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)acetonitrile is sourced from PubChem (CID 69340143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).