4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile

C14H17BrN2O — CID 114218416

IUPAC4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
SMILESCCC1CN(c2cc(Br)ccc2C#N)CCCO1
InChIInChI=1S/C14H17BrN2O/c1-2-13-10-17(6-3-7-18-13)14-8-12(15)5-4-11(14)9-16/h4-5,8,13H,2-3,6-7,10H2,1H3
InChIKeyNBWGWTCYIRELIF-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.33
Rot. Bonds2

About 4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile

4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile (PubChem CID 114218416) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
PubChem CID114218416
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
SMILESCCC1CN(c2cc(Br)ccc2C#N)CCCO1
InChIInChI=1S/C14H17BrN2O/c1-2-13-10-17(6-3-7-18-13)14-8-12(15)5-4-11(14)9-16/h4-5,8,13H,2-3,6-7,10H2,1H3
InChIKeyNBWGWTCYIRELIF-UHFFFAOYSA-N
XLogP3.33
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethylmorpholin-4-yl)benzonitrile
CID 43429873
5-bromo-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 97350200
4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
CID 114217515
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile
CID 114880634
4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile
CID 112694664
2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
CID 112694717
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile
CID 114901484
3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile
CID 114218418
4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 112694716
[4-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)phenyl]methanol
CID 114218548
N-[[4-bromo-2-(2-ethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63060934

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile?
The IUPAC name of 4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile (CID 114218416) is 4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile is CCC1CN(c2cc(Br)ccc2C#N)CCCO1.
What is the InChIKey of 4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile?
The InChIKey is NBWGWTCYIRELIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-2-13-10-17(6-3-7-18-13)14-8-12(15)5-4-11(14)9-16/h4-5,8,13H,2-3,6-7,10H2,1H3.
What are the key properties of 4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile?
4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile is sourced from PubChem (CID 114218416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).