(5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone

C16H17BrN2O — CID 65309796

IUPAC(5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCCC1c1ccc[nH]1
InChIInChI=1S/C16H17BrN2O/c1-11-6-7-12(17)10-13(11)16(20)19-9-3-5-15(19)14-4-2-8-18-14/h2,4,6-8,10,15,18H,3,5,9H2,1H3
InChIKeyCUJKQDQIXPUNLA-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.06
Rot. Bonds2

About (5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone

(5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 65309796) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID65309796
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name(5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCCC1c1ccc[nH]1
InChIInChI=1S/C16H17BrN2O/c1-11-6-7-12(17)10-13(11)16(20)19-9-3-5-15(19)14-4-2-8-18-14/h2,4,6-8,10,15,18H,3,5,9H2,1H3
InChIKeyCUJKQDQIXPUNLA-UHFFFAOYSA-N
XLogP4.06
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone (CID 65309796) is (5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone is Cc1ccc(Br)cc1C(=O)N1CCCC1c1ccc[nH]1.
What is the InChIKey of (5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is CUJKQDQIXPUNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-11-6-7-12(17)10-13(11)16(20)19-9-3-5-15(19)14-4-2-8-18-14/h2,4,6-8,10,15,18H,3,5,9H2,1H3.
What are the key properties of (5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone?
(5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 333.23 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 65309796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).