5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one

C14H17N3O3 — CID 163913878

IUPAC5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one
SMILESCNc1ccc2c(c1)CN(C1CCC[NH+]([O-])C1=O)C2=O
InChIInChI=1S/C14H17N3O3/c1-15-10-4-5-11-9(7-10)8-16(13(11)18)12-3-2-6-17(20)14(12)19/h4-5,7,12,15,17H,2-3,6,8H2,1H3
InChIKeyQUNQELKFFOBEGI-UHFFFAOYSA-N
MW275.31 g/mol
LogP-0.24
Rot. Bonds2

About 5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one

5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one (PubChem CID 163913878) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one
PubChem CID163913878
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one
SMILESCNc1ccc2c(c1)CN(C1CCC[NH+]([O-])C1=O)C2=O
InChIInChI=1S/C14H17N3O3/c1-15-10-4-5-11-9(7-10)8-16(13(11)18)12-3-2-6-17(20)14(12)19/h4-5,7,12,15,17H,2-3,6,8H2,1H3
InChIKeyQUNQELKFFOBEGI-UHFFFAOYSA-N
XLogP-0.24
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-propan-2-yloxybenzenesulfonamide
CID 166426721
N-[1-oxo-2-(7-oxo-2-sulfanylidenecyclononyl)-3H-isoindol-5-yl]acetamide
CID 170731888
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzenesulfonamide
CID 164938673
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-fluorobenzenesulfonamide
CID 164938612
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156508011
3-[3-oxo-6-[[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150749033
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-6-methoxypyridine-3-sulfonamide
CID 166426706
3-[6-[[(1R,2R)-2-(ethylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150009836
3-[6-(2-bromoethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167274132
3-[6-[(2-aminocyclopentyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296265
3-[6-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733939

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one (CID 163913878) is 5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one is CNc1ccc2c(c1)CN(C1CCC[NH+]([O-])C1=O)C2=O.
What is the InChIKey of 5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one?
The InChIKey is QUNQELKFFOBEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-15-10-4-5-11-9(7-10)8-16(13(11)18)12-3-2-6-17(20)14(12)19/h4-5,7,12,15,17H,2-3,6,8H2,1H3.
What are the key properties of 5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one?
5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one has a molecular weight of 275.31 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-2-(1-oxido-2-oxopiperidin-1-ium-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 163913878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).