[3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone

C11H12BrClN2O — CID 80668297

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone
SMILESO=C(c1ccc(Cl)cn1)N1CCC(CBr)C1
InChIInChI=1S/C11H12BrClN2O/c12-5-8-3-4-15(7-8)11(16)10-2-1-9(13)6-14-10/h1-2,6,8H,3-5,7H2
InChIKeyYSXSBTUHBJXKET-UHFFFAOYSA-N
MW303.59 g/mol
LogP2.59
Rot. Bonds2

About [3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone (PubChem CID 80668297) has the molecular formula C11H12BrClN2O and a molecular weight of 303.59 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone
PubChem CID80668297
Molecular FormulaC11H12BrClN2O
Molecular Weight303.59 g/mol
Exact Mass301.98
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone
SMILESO=C(c1ccc(Cl)cn1)N1CCC(CBr)C1
InChIInChI=1S/C11H12BrClN2O/c12-5-8-3-4-15(7-8)11(16)10-2-1-9(13)6-14-10/h1-2,6,8H,3-5,7H2
InChIKeyYSXSBTUHBJXKET-UHFFFAOYSA-N
XLogP2.59
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.59
LogP ≤ 52.59
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

[3-(aminomethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119464950
(5-chloro-2-pyridinyl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 133132576
[3-(bromomethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 80666813
[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82880080
(5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 146091161
[3-(bromomethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 80660201
1-(5-chloropyridine-2-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77038922
(5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid
CID 154907358
[3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 80667434
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-pyridinyl)methanone
CID 120818056
methyl (3S)-1-(5-chloropyridine-2-carbonyl)piperidine-3-carboxylate
CID 78994553
[6-[(3R)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl] carbamate
CID 175372374

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone (CID 80668297) is [3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone is O=C(c1ccc(Cl)cn1)N1CCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone?
The InChIKey is YSXSBTUHBJXKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O/c12-5-8-3-4-15(7-8)11(16)10-2-1-9(13)6-14-10/h1-2,6,8H,3-5,7H2.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone has a molecular weight of 303.59 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone is sourced from PubChem (CID 80668297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).