6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile

C13H14BrN3O — CID 102788235

IUPAC6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile
SMILESCC1CCN(C(=O)c2ccc(C#N)cn2)C1CBr
InChIInChI=1S/C13H14BrN3O/c1-9-4-5-17(12(9)6-14)13(18)11-3-2-10(7-15)8-16-11/h2-3,8-9,12H,4-6H2,1H3
InChIKeyFNBMFBVWYQQVSW-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.20
Rot. Bonds2

About 6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile

6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile (PubChem CID 102788235) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile
PubChem CID102788235
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile
SMILESCC1CCN(C(=O)c2ccc(C#N)cn2)C1CBr
InChIInChI=1S/C13H14BrN3O/c1-9-4-5-17(12(9)6-14)13(18)11-3-2-10(7-15)8-16-11/h2-3,8-9,12H,4-6H2,1H3
InChIKeyFNBMFBVWYQQVSW-UHFFFAOYSA-N
XLogP2.20
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(3-hydroxy-4-methylpiperidine-1-carbonyl)pyridine-3-carbonitrile
CID 103900440
6-(3,4-dimethylpyrrolidine-1-carbonyl)pyridine-3-carbonitrile
CID 79036597
6-(2-bromoacetyl)pyridine-3-carbonitrile
CID 58497180
6-(3-methoxy-4-methylpiperidine-1-carbonyl)pyridine-3-carbonitrile
CID 102677644
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 102788006
6-[4-(dimethylamino)piperidine-1-carbonyl]pyridine-3-carbonitrile
CID 63719374
6-(5-ethyl-2-methylmorpholine-4-carbonyl)pyridine-3-carbonitrile
CID 63719120
6-(4-aminopiperidine-1-carbonyl)pyridine-3-carbonitrile
CID 63723580
6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-3-carbonitrile
CID 64598709
6-[4-(methylaminomethyl)piperidine-1-carbonyl]pyridine-3-carbonitrile
CID 63724415
3-[1-(5-cyanopyridine-2-carbonyl)piperidin-2-yl]propanoic acid
CID 63722666
6-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carbonyl]pyridine-3-carbonitrile
CID 66054662

Frequently Asked Questions

What is the IUPAC name of 6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile (CID 102788235) is 6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile is CC1CCN(C(=O)c2ccc(C#N)cn2)C1CBr.
What is the InChIKey of 6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile?
The InChIKey is FNBMFBVWYQQVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9-4-5-17(12(9)6-14)13(18)11-3-2-10(7-15)8-16-11/h2-3,8-9,12H,4-6H2,1H3.
What are the key properties of 6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile?
6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile has a molecular weight of 308.18 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile is sourced from PubChem (CID 102788235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).