2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one

C17H20BrNO2 — CID 79539470

IUPAC2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrNO2/c18-13-9-7-12(8-10-13)17(21)19-11-3-5-15(19)14-4-1-2-6-16(14)20/h7-10,14-15H,1-6,11H2
InChIKeyNZVQJXYFDBGXGN-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.81
Rot. Bonds2

About 2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one

2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 79539470) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one
PubChem CID79539470
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrNO2/c18-13-9-7-12(8-10-13)17(21)19-11-3-5-15(19)14-4-1-2-6-16(14)20/h7-10,14-15H,1-6,11H2
InChIKeyNZVQJXYFDBGXGN-UHFFFAOYSA-N
XLogP3.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-chlorobenzoyl)piperidin-2-yl]cyclopentan-1-one
CID 79538176
2-[1-(3-bromobenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79548256
2-[1-(4-bromo-3-hydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 103957729
2-[1-[2-(4-bromophenyl)acetyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79538751
2-[1-(5-bromothiophene-2-carbonyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79546011
(4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 754278
2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79539008
2-[1-(5-bromopyridine-2-carbonyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79547562
[4-[2-(2-oxocyclohexyl)azepane-1-carbonyl]phenyl]methylurea
CID 102559378
2-[1-(5-methylfuran-3-carbonyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 114820809
2-[1-(3-bromopyridine-2-carbonyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 107517571
1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
CID 70163799

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one (CID 79539470) is 2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one is O=C1CCCCC1C1CCCN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is NZVQJXYFDBGXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c18-13-9-7-12(8-10-13)17(21)19-11-3-5-15(19)14-4-1-2-6-16(14)20/h7-10,14-15H,1-6,11H2.
What are the key properties of 2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one?
2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 350.26 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 79539470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).