5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile

C15H18BrN3O — CID 166239192

IUPAC5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(Br)cnc1N1CCCC1C1CCCOC1
InChIInChI=1S/C15H18BrN3O/c16-13-7-12(8-17)15(18-9-13)19-5-1-4-14(19)11-3-2-6-20-10-11/h7,9,11,14H,1-6,10H2
InChIKeyNFUVRRJQBQOWHD-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.11
Rot. Bonds2

About 5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile

5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 166239192) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID166239192
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(Br)cnc1N1CCCC1C1CCCOC1
InChIInChI=1S/C15H18BrN3O/c16-13-7-12(8-17)15(18-9-13)19-5-1-4-14(19)11-3-2-6-20-10-11/h7,9,11,14H,1-6,10H2
InChIKeyNFUVRRJQBQOWHD-UHFFFAOYSA-N
XLogP3.11
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 166291681
5-bromo-2-(3-hydroxypiperidin-1-yl)pyridine-3-carbonitrile
CID 76848480
5-bromo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 171992775
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile
CID 112755060
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine
CID 102728419
1-(5-bromo-3-cyano-2-pyridinyl)piperidine-3-carboxamide
CID 172899347
N-[1-(5-bromo-3-cyano-2-pyridinyl)piperidin-3-yl]cyclopropanecarboxamide
CID 155975375
5-bromo-2-[4-(methylamino)piperidin-1-yl]pyridine-3-carbonitrile
CID 76848485
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-aminopyridine-4-carbonitrile
CID 82813269
5-bromo-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 76848472
5-amino-2-(3-ethylmorpholin-4-yl)pyridine-3-carbonitrile
CID 54860718
2-(2-cyclopentylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 61064395

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile (CID 166239192) is 5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile is N#Cc1cc(Br)cnc1N1CCCC1C1CCCOC1.
What is the InChIKey of 5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is NFUVRRJQBQOWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c16-13-7-12(8-17)15(18-9-13)19-5-1-4-14(19)11-3-2-6-20-10-11/h7,9,11,14H,1-6,10H2.
What are the key properties of 5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 336.23 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(oxan-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 166239192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).