(3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone

C12H15BrN2O — CID 80677896

IUPAC(3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCC(Br)C2)c(C)n1
InChIInChI=1S/C12H15BrN2O/c1-8-3-4-11(9(2)14-8)12(16)15-6-5-10(13)7-15/h3-4,10H,5-7H2,1-2H3
InChIKeyKKTCAEXKPLLXSG-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.31
Rot. Bonds1

About (3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone

(3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone (PubChem CID 80677896) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is (3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name(3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
PubChem CID80677896
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name(3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCC(Br)C2)c(C)n1
InChIInChI=1S/C12H15BrN2O/c1-8-3-4-11(9(2)14-8)12(16)15-6-5-10(13)7-15/h3-4,10H,5-7H2,1-2H3
InChIKeyKKTCAEXKPLLXSG-UHFFFAOYSA-N
XLogP2.31
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 80661867
(2,6-dimethyl-3-pyridinyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81466183
(4-chloro-3-methylpiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 114683136
(4-aminopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 62829888
(2,6-dimethyl-3-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 61060522
[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone
CID 106839172
azepan-1-yl-(2,6-dimethyl-3-pyridinyl)methanone
CID 60924601
(2,6-dimethyl-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 61060891
(3-bromopyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 107672985
1-(2,6-dimethylpyridine-3-carbonyl)piperidine-3-sulfonamide
CID 62830617
[3-(aminomethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 119465061
(2,6-dimethyl-3-pyridinyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 71933483

Frequently Asked Questions

What is the IUPAC name of (3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone?
The IUPAC name of (3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone (CID 80677896) is (3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone.
What is the SMILES notation for (3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone?
The canonical SMILES for (3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CCC(Br)C2)c(C)n1.
What is the InChIKey of (3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone?
The InChIKey is KKTCAEXKPLLXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-8-3-4-11(9(2)14-8)12(16)15-6-5-10(13)7-15/h3-4,10H,5-7H2,1-2H3.
What are the key properties of (3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone?
(3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone has a molecular weight of 283.17 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone is sourced from PubChem (CID 80677896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).