[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone

C13H15BrClNO — CID 102787642

IUPAC[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
SMILESCC1CCN(C(=O)c2cccc(Cl)c2)C1CBr
InChIInChI=1S/C13H15BrClNO/c1-9-5-6-16(12(9)8-14)13(17)10-3-2-4-11(15)7-10/h2-4,7,9,12H,5-6,8H2,1H3
InChIKeyKJVHQPFFJPGYGB-UHFFFAOYSA-N
MW316.63 g/mol
LogP3.59
Rot. Bonds2

About [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone (PubChem CID 102787642) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
PubChem CID102787642
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
SMILESCC1CCN(C(=O)c2cccc(Cl)c2)C1CBr
InChIInChI=1S/C13H15BrClNO/c1-9-5-6-16(12(9)8-14)13(17)10-3-2-4-11(15)7-10/h2-4,7,9,12H,5-6,8H2,1H3
InChIKeyKJVHQPFFJPGYGB-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 102787808
(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone
CID 114025288
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 102788437
(3-chlorophenyl)-[(2S,3R)-2-methyl-3-phenylpyrrolidin-1-yl]methanone
CID 95974609
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
CID 102786620
1-(3-chlorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421672
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 102787971
(3-chlorophenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331531
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
[(3aS,6aR)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone
CID 125182939
(3-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methanone
CID 118752972
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 102787648

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone (CID 102787642) is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone is CC1CCN(C(=O)c2cccc(Cl)c2)C1CBr.
What is the InChIKey of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is KJVHQPFFJPGYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c1-9-5-6-16(12(9)8-14)13(17)10-3-2-4-11(15)7-10/h2-4,7,9,12H,5-6,8H2,1H3.
What are the key properties of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone?
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 316.63 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 102787642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).