1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone

C12H14BrNO — CID 3402421

IUPAC1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)c1ccccc1Br
InChIInChI=1S/C12H14BrNO/c13-11-6-2-1-5-10(11)12(15)9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-9H2
InChIKeyLPQXQRUIDCCQHC-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.73
Rot. Bonds3

About 1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone

1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone (PubChem CID 3402421) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone
PubChem CID3402421
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)c1ccccc1Br
InChIInChI=1S/C12H14BrNO/c13-11-6-2-1-5-10(11)12(15)9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-9H2
InChIKeyLPQXQRUIDCCQHC-UHFFFAOYSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone (CID 3402421) is 1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone?
The InChIKey is LPQXQRUIDCCQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c13-11-6-2-1-5-10(11)12(15)9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-9H2.
What are the key properties of 1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone?
1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone has a molecular weight of 268.15 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 3402421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).