(3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone

C12H14BrNO — CID 833231

IUPAC(3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CCCC2)cc1Br
InChIInChI=1S/C12H14BrNO/c1-9-4-5-10(8-11(9)13)12(15)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyIXDPXKNBNCBJSV-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.99
Rot. Bonds1

About (3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone

(3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 833231) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone
PubChem CID833231
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name(3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CCCC2)cc1Br
InChIInChI=1S/C12H14BrNO/c1-9-4-5-10(8-11(9)13)12(15)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyIXDPXKNBNCBJSV-UHFFFAOYSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone (CID 833231) is (3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone is Cc1ccc(C(=O)N2CCCC2)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is IXDPXKNBNCBJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-9-4-5-10(8-11(9)13)12(15)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of (3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone?
(3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 268.15 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 833231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).