4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C13H14N3O3- — CID 163486436

IUPAC4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESNc1cccc2c1CN(C1CCCN([O-])C1=O)C2=O
InChIInChI=1S/C13H14N3O3/c14-10-4-1-3-8-9(10)7-15(12(8)17)11-5-2-6-16(19)13(11)18/h1,3-4,11H,2,5-7,14H2/q-1
InChIKeyBMMKLAFCPOANEF-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.71
Rot. Bonds1

About 4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 163486436) has the molecular formula C13H14N3O3- and a molecular weight of 260.27 g/mol. Its IUPAC name is 4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID163486436
Molecular FormulaC13H14N3O3-
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESNc1cccc2c1CN(C1CCCN([O-])C1=O)C2=O
InChIInChI=1S/C13H14N3O3/c14-10-4-1-3-8-9(10)7-15(12(8)17)11-5-2-6-16(19)13(11)18/h1,3-4,11H,2,5-7,14H2/q-1
InChIKeyBMMKLAFCPOANEF-UHFFFAOYSA-N
XLogP0.71
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 159559860
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25135307
5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione
CID 88575828
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid
CID 139147305
4-amino-2-iodo-3H-isoindol-1-one
CID 134313534
3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione
CID 169257394
4-amino-2-(2,6-dihydroxypiperidin-1-yl)-3H-isoindol-1-one
CID 174602776
(3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione
CID 11738255
4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
CID 155027116
4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 58525684
3-(7-amino-5-deuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 88575829

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 163486436) is 4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one is Nc1cccc2c1CN(C1CCCN([O-])C1=O)C2=O.
What is the InChIKey of 4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is BMMKLAFCPOANEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N3O3/c14-10-4-1-3-8-9(10)7-15(12(8)17)11-5-2-6-16(19)13(11)18/h1,3-4,11H,2,5-7,14H2/q-1.
What are the key properties of 4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 260.27 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 163486436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).