(3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone

C16H19BrN2O — CID 90666887

IUPAC(3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCC(N2CC=CC2)CC1
InChIInChI=1S/C16H19BrN2O/c17-14-5-3-4-13(12-14)16(20)19-10-6-15(7-11-19)18-8-1-2-9-18/h1-5,12,15H,6-11H2
InChIKeyDMTAZQLWSAVWLK-UHFFFAOYSA-N
MW335.25 g/mol
LogP2.93
Rot. Bonds2

About (3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone

(3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone (PubChem CID 90666887) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is (3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone
PubChem CID90666887
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name(3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCC(N2CC=CC2)CC1
InChIInChI=1S/C16H19BrN2O/c17-14-5-3-4-13(12-14)16(20)19-10-6-15(7-11-19)18-8-1-2-9-18/h1-5,12,15H,6-11H2
InChIKeyDMTAZQLWSAVWLK-UHFFFAOYSA-N
XLogP2.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone (CID 90666887) is (3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone is O=C(c1cccc(Br)c1)N1CCC(N2CC=CC2)CC1.
What is the InChIKey of (3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone?
The InChIKey is DMTAZQLWSAVWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c17-14-5-3-4-13(12-14)16(20)19-10-6-15(7-11-19)18-8-1-2-9-18/h1-5,12,15H,6-11H2.
What are the key properties of (3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone?
(3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone has a molecular weight of 335.25 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 90666887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).