3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile

C16H15BrN2 — CID 23079959

IUPAC3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile
SMILESN#Cc1cc(Br)c(N2CCCCC2)c2ccccc12
InChIInChI=1S/C16H15BrN2/c17-15-10-12(11-18)13-6-2-3-7-14(13)16(15)19-8-4-1-5-9-19/h2-3,6-7,10H,1,4-5,8-9H2
InChIKeySIGSBCSBYURMPZ-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.46
Rot. Bonds1

About 3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile

3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile (PubChem CID 23079959) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile.

Molecular Properties

Compound Name3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile
PubChem CID23079959
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile
SMILESN#Cc1cc(Br)c(N2CCCCC2)c2ccccc12
InChIInChI=1S/C16H15BrN2/c17-15-10-12(11-18)13-6-2-3-7-14(13)16(15)19-8-4-1-5-9-19/h2-3,6-7,10H,1,4-5,8-9H2
InChIKeySIGSBCSBYURMPZ-UHFFFAOYSA-N
XLogP4.46
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dibromonaphthalen-1-yl)pyrrolidine
CID 69226241
3-bromo-2-piperidin-1-ylbenzonitrile
CID 171316325
3,5-dibromo-2-pyrrolidin-1-ylbenzonitrile
CID 168511966
2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile
CID 6946261
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
1-hydroxy-4-piperidin-1-ylnaphthalene-2,3-dicarbonitrile
CID 58838838
2-(3-piperidin-1-yl-1-benzothiophen-2-yl)benzonitrile
CID 46228204
6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile
CID 11602494
4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile
CID 146248928
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836
4-(azocan-1-yl)-3-bromobenzonitrile
CID 79018837
8-bromo-6-chloro-2-piperidin-1-ylquinoline-4-carbonitrile
CID 175992745

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile?
The IUPAC name of 3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile (CID 23079959) is 3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile.
What is the SMILES notation for 3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile?
The canonical SMILES for 3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile is N#Cc1cc(Br)c(N2CCCCC2)c2ccccc12.
What is the InChIKey of 3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile?
The InChIKey is SIGSBCSBYURMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c17-15-10-12(11-18)13-6-2-3-7-14(13)16(15)19-8-4-1-5-9-19/h2-3,6-7,10H,1,4-5,8-9H2.
What are the key properties of 3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile?
3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile has a molecular weight of 315.21 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-piperidin-1-ylnaphthalene-1-carbonitrile is sourced from PubChem (CID 23079959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).