2-(piperazine-2-carbonyl)-3H-isoindol-1-one

C13H15N3O2 — CID 174880189

IUPAC2-(piperazine-2-carbonyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C(=O)C1CNCCN1
InChIInChI=1S/C13H15N3O2/c17-12-10-4-2-1-3-9(10)8-16(12)13(18)11-7-14-5-6-15-11/h1-4,11,14-15H,5-8H2
InChIKeyALWGZZQMKRQOHC-UHFFFAOYSA-N
MW245.28 g/mol
LogP-0.27
Rot. Bonds1

About 2-(piperazine-2-carbonyl)-3H-isoindol-1-one

2-(piperazine-2-carbonyl)-3H-isoindol-1-one (PubChem CID 174880189) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(piperazine-2-carbonyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(piperazine-2-carbonyl)-3H-isoindol-1-one
PubChem CID174880189
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-(piperazine-2-carbonyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C(=O)C1CNCCN1
InChIInChI=1S/C13H15N3O2/c17-12-10-4-2-1-3-9(10)8-16(12)13(18)11-7-14-5-6-15-11/h1-4,11,14-15H,5-8H2
InChIKeyALWGZZQMKRQOHC-UHFFFAOYSA-N
XLogP-0.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride
CID 70554924
N-methyl-3-oxo-1H-isoindole-2-carboxamide
CID 90890545
2-(4-fluorobenzoyl)-3H-isoindol-1-one
CID 24763674
2-(1-methylpyrazole-3-carbonyl)-3H-isoindol-1-one
CID 172726903
2-(furan-2-carbonyl)-3H-isoindol-1-one
CID 102488354
2-(azetidin-3-yloxy)-3H-isoindol-1-one
CID 175803051
5,7-dihydrobenzo[d][2]benzazepin-6-yl(1,3-thiazolidin-4-yl)methanone;hydrochloride
CID 119315086
azocan-1-yl(piperazin-2-yl)methanone
CID 63104167
2-stannyl-3H-isoindol-1-one
CID 151195244
pyrazol-1-yl 3-oxo-1H-isoindole-2-carboxylate
CID 146279459
1,3-dihydroisoindol-2-yl(pyrrolidin-2-yl)methanone;hydrochloride
CID 119320268
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide
CID 141153564

Frequently Asked Questions

What is the IUPAC name of 2-(piperazine-2-carbonyl)-3H-isoindol-1-one?
The IUPAC name of 2-(piperazine-2-carbonyl)-3H-isoindol-1-one (CID 174880189) is 2-(piperazine-2-carbonyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(piperazine-2-carbonyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(piperazine-2-carbonyl)-3H-isoindol-1-one is O=C1c2ccccc2CN1C(=O)C1CNCCN1.
What is the InChIKey of 2-(piperazine-2-carbonyl)-3H-isoindol-1-one?
The InChIKey is ALWGZZQMKRQOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-12-10-4-2-1-3-9(10)8-16(12)13(18)11-7-14-5-6-15-11/h1-4,11,14-15H,5-8H2.
What are the key properties of 2-(piperazine-2-carbonyl)-3H-isoindol-1-one?
2-(piperazine-2-carbonyl)-3H-isoindol-1-one has a molecular weight of 245.28 g/mol, XLogP of -0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperazine-2-carbonyl)-3H-isoindol-1-one is sourced from PubChem (CID 174880189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).