(4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone

C12H14BrNO — CID 68951075

IUPAC(4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone
SMILESCN1CCC(C(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C12H14BrNO/c1-14-7-6-10(8-14)12(15)9-2-4-11(13)5-3-9/h2-5,10H,6-8H2,1H3
InChIKeyXEYLTFFHAJZTJG-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.58
Rot. Bonds2

About (4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone

(4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone (PubChem CID 68951075) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is (4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone
PubChem CID68951075
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name(4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone
SMILESCN1CCC(C(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C12H14BrNO/c1-14-7-6-10(8-14)12(15)9-2-4-11(13)5-3-9/h2-5,10H,6-8H2,1H3
InChIKeyXEYLTFFHAJZTJG-UHFFFAOYSA-N
XLogP2.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone?
The IUPAC name of (4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone (CID 68951075) is (4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone is CN1CCC(C(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of (4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone?
The InChIKey is XEYLTFFHAJZTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-14-7-6-10(8-14)12(15)9-2-4-11(13)5-3-9/h2-5,10H,6-8H2,1H3.
What are the key properties of (4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone?
(4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone has a molecular weight of 268.15 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 68951075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).