1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile

C12H12BrN3O — CID 114037441

IUPAC1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile
SMILESN#CC1CCCCN1C(=O)c1ccnc(Br)c1
InChIInChI=1S/C12H12BrN3O/c13-11-7-9(4-5-15-11)12(17)16-6-2-1-3-10(16)8-14/h4-5,7,10H,1-3,6H2
InChIKeyJNTLFOKAZQAKGM-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.36
Rot. Bonds1

About 1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile

1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile (PubChem CID 114037441) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile.

Molecular Properties

Compound Name1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile
PubChem CID114037441
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile
SMILESN#CC1CCCCN1C(=O)c1ccnc(Br)c1
InChIInChI=1S/C12H12BrN3O/c13-11-7-9(4-5-15-11)12(17)16-6-2-1-3-10(16)8-14/h4-5,7,10H,1-3,6H2
InChIKeyJNTLFOKAZQAKGM-UHFFFAOYSA-N
XLogP2.36
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(6-bromonaphthalene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 115353850
(2-bromo-4-pyridinyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 103754939
(2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103933017
1-(2-bromo-5-chlorobenzoyl)piperidine-2-carbonitrile
CID 114027649
(2-bromo-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103752322
(2-bromo-4-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103754387
(2-bromo-4-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103755682
3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone
CID 114196387
1-(5-methylpyrazine-2-carbonyl)piperidine-2-carbonitrile
CID 114031881
(2-bromo-4-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 103754999
1-(3-fluoropyridine-4-carbonyl)piperidine-2-carbonitrile
CID 64949689
1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile
CID 107729572

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile?
The IUPAC name of 1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile (CID 114037441) is 1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile.
What is the SMILES notation for 1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile?
The canonical SMILES for 1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile is N#CC1CCCCN1C(=O)c1ccnc(Br)c1.
What is the InChIKey of 1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile?
The InChIKey is JNTLFOKAZQAKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c13-11-7-9(4-5-15-11)12(17)16-6-2-1-3-10(16)8-14/h4-5,7,10H,1-3,6H2.
What are the key properties of 1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile?
1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile has a molecular weight of 294.15 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromopyridine-4-carbonyl)piperidine-2-carbonitrile is sourced from PubChem (CID 114037441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).