piperidin-3-one;hydrate;hydrobromide

C5H12BrNO2 — CID 139881606

IUPACpiperidin-3-one;hydrate;hydrobromide
SMILESBr.O.O=C1CCCNC1
InChIInChI=1S/C5H9NO.BrH.H2O/c7-5-2-1-3-6-4-5;;/h6H,1-4H2;1H;1H2
InChIKeyKFQAJQMBGZKLOT-UHFFFAOYSA-N
MW198.06 g/mol
LogP-0.31
Rot. Bonds

About piperidin-3-one;hydrate;hydrobromide

piperidin-3-one;hydrate;hydrobromide (PubChem CID 139881606) has the molecular formula C5H12BrNO2 and a molecular weight of 198.06 g/mol. Its IUPAC name is piperidin-3-one;hydrate;hydrobromide.

Molecular Properties

Compound Namepiperidin-3-one;hydrate;hydrobromide
PubChem CID139881606
Molecular FormulaC5H12BrNO2
Molecular Weight198.06 g/mol
Exact Mass197.01
IUPAC Namepiperidin-3-one;hydrate;hydrobromide
SMILESBr.O.O=C1CCCNC1
InChIInChI=1S/C5H9NO.BrH.H2O/c7-5-2-1-3-6-4-5;;/h6H,1-4H2;1H;1H2
InChIKeyKFQAJQMBGZKLOT-UHFFFAOYSA-N
XLogP-0.31
TPSA60.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.06
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze piperidin-3-one;hydrate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Piperidin-3-one hydrochloride
CID 22707028
Piperidin-3-one
CID 33722
Piperidine-3,5-dione
CID 12637126
Piperidine-3,4-dione
CID 19761154
Piperidin-4-one hydrate
CID 21584170
Piperidine-3,4,5-trione
CID 23522237
2-Methylpiperidin-3-one
CID 56972713
2,5,6-Trifluoropiperidine-3,4-dione
CID 91331775
3-Piperidinone, 4-fluoro-
CID 84716539
1-Methylpiperidin-1-ium-3-one
CID 21582832
Piperidine-3,5-dione hydrochloride
CID 12637127
2-Aminopiperidin-3-one
CID 20315371

Frequently Asked Questions

What is the IUPAC name of piperidin-3-one;hydrate;hydrobromide?
The IUPAC name of piperidin-3-one;hydrate;hydrobromide (CID 139881606) is piperidin-3-one;hydrate;hydrobromide.
What is the SMILES notation for piperidin-3-one;hydrate;hydrobromide?
The canonical SMILES for piperidin-3-one;hydrate;hydrobromide is Br.O.O=C1CCCNC1.
What is the InChIKey of piperidin-3-one;hydrate;hydrobromide?
The InChIKey is KFQAJQMBGZKLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.BrH.H2O/c7-5-2-1-3-6-4-5;;/h6H,1-4H2;1H;1H2.
What are the key properties of piperidin-3-one;hydrate;hydrobromide?
piperidin-3-one;hydrate;hydrobromide has a molecular weight of 198.06 g/mol, XLogP of -0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-3-one;hydrate;hydrobromide is sourced from PubChem (CID 139881606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).