2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one

C14H15BrN2O2 — CID 137456057

IUPAC2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one
SMILESCc1cc(Br)ccc1C(=O)N1CC2(CCC(=O)N2)C1
InChIInChI=1S/C14H15BrN2O2/c1-9-6-10(15)2-3-11(9)13(19)17-7-14(8-17)5-4-12(18)16-14/h2-3,6H,4-5,7-8H2,1H3,(H,16,18)
InChIKeyIEEPNVQRCVBZCA-UHFFFAOYSA-N
MW323.19 g/mol
LogP1.86
Rot. Bonds1

About 2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one

2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137456057) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137456057
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one
SMILESCc1cc(Br)ccc1C(=O)N1CC2(CCC(=O)N2)C1
InChIInChI=1S/C14H15BrN2O2/c1-9-6-10(15)2-3-11(9)13(19)17-7-14(8-17)5-4-12(18)16-14/h2-3,6H,4-5,7-8H2,1H3,(H,16,18)
InChIKeyIEEPNVQRCVBZCA-UHFFFAOYSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-(4-hydroxy-2-methylbenzoyl)-1,8-diazaspiro[4.5]decan-2-one
CID 77094670
(4-bromo-2-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 172648533
(4-bromo-2-methylphenyl)-piperazin-1-ylmethanone
CID 43629489
2-[4-(4-tert-butylphenyl)benzoyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456160
(4-bromo-2-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43630038
(4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56826294
4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66063304
(4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
CID 172646801
2-(6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137456087
7-(5-bromo-2-methylbenzoyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 79012195
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
4-bromo-2-methylbenzenecarbothioic S-acid
CID 87286158

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one (CID 137456057) is 2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one is Cc1cc(Br)ccc1C(=O)N1CC2(CCC(=O)N2)C1.
What is the InChIKey of 2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is IEEPNVQRCVBZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-9-6-10(15)2-3-11(9)13(19)17-7-14(8-17)5-4-12(18)16-14/h2-3,6H,4-5,7-8H2,1H3,(H,16,18).
What are the key properties of 2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one?
2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 323.19 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137456057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).