4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile

C16H20BrN3 — CID 114902056

IUPAC4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile
SMILESCN1CCCC2CN(c3cc(Br)ccc3C#N)CCC21
InChIInChI=1S/C16H20BrN3/c1-19-7-2-3-13-11-20(8-6-15(13)19)16-9-14(17)5-4-12(16)10-18/h4-5,9,13,15H,2-3,6-8,11H2,1H3
InChIKeyIZYVCHUGSHLUQP-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.24
Rot. Bonds1

About 4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile

4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile (PubChem CID 114902056) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile
PubChem CID114902056
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile
SMILESCN1CCCC2CN(c3cc(Br)ccc3C#N)CCC21
InChIInChI=1S/C16H20BrN3/c1-19-7-2-3-13-11-20(8-6-15(13)19)16-9-14(17)5-4-12(16)10-18/h4-5,9,13,15H,2-3,6-8,11H2,1H3
InChIKeyIZYVCHUGSHLUQP-UHFFFAOYSA-N
XLogP3.24
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile with MolForge

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile
CID 114901484
[4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol
CID 81199227
2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
CID 112694717
4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 112694716
3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 82787750
4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
CID 114905705
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile
CID 81198880
4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 112694656
2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile
CID 114905514
4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996152
4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
CID 114218416

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile?
The IUPAC name of 4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile (CID 114902056) is 4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile is CN1CCCC2CN(c3cc(Br)ccc3C#N)CCC21.
What is the InChIKey of 4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile?
The InChIKey is IZYVCHUGSHLUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c1-19-7-2-3-13-11-20(8-6-15(13)19)16-9-14(17)5-4-12(16)10-18/h4-5,9,13,15H,2-3,6-8,11H2,1H3.
What are the key properties of 4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile?
4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile has a molecular weight of 334.26 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile is sourced from PubChem (CID 114902056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).