2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile

C16H13BrN2O — CID 107276344

IUPAC2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
SMILESN#Cc1ccc(N2CCOc3ccccc3C2)cc1Br
InChIInChI=1S/C16H13BrN2O/c17-15-9-14(6-5-12(15)10-18)19-7-8-20-16-4-2-1-3-13(16)11-19/h1-6,9H,7-8,11H2
InChIKeyGEJRBMPNWJCIIP-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.72
Rot. Bonds1

About 2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile

2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile (PubChem CID 107276344) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
PubChem CID107276344
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
SMILESN#Cc1ccc(N2CCOc3ccccc3C2)cc1Br
InChIInChI=1S/C16H13BrN2O/c17-15-9-14(6-5-12(15)10-18)19-7-8-20-16-4-2-1-3-13(16)11-19/h1-6,9H,7-8,11H2
InChIKeyGEJRBMPNWJCIIP-UHFFFAOYSA-N
XLogP3.72
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 60968039
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile
CID 107927465
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile
CID 63669558
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile
CID 79839491
2-bromo-4-(4-phenylpiperazin-1-yl)benzonitrile
CID 107275801
2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 104716737
2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 130160926
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
CID 63193098
5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline
CID 66112114
2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107275649
4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 63190723
2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 107276523

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile?
The IUPAC name of 2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile (CID 107276344) is 2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile?
The canonical SMILES for 2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile is N#Cc1ccc(N2CCOc3ccccc3C2)cc1Br.
What is the InChIKey of 2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile?
The InChIKey is GEJRBMPNWJCIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c17-15-9-14(6-5-12(15)10-18)19-7-8-20-16-4-2-1-3-13(16)11-19/h1-6,9H,7-8,11H2.
What are the key properties of 2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile?
2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile has a molecular weight of 329.20 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile is sourced from PubChem (CID 107276344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).