3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione

C16H18ClN3O3 — CID 130441995

IUPAC3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione
SMILESCC(C)N1C(=O)CCC(N2Cc3c(NCl)cccc3C2=O)C1=O
InChIInChI=1S/C16H18ClN3O3/c1-9(2)20-14(21)7-6-13(16(20)23)19-8-11-10(15(19)22)4-3-5-12(11)18-17/h3-5,9,13,18H,6-8H2,1-2H3
InChIKeyCYVSXYQOVRVDPM-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.13
Rot. Bonds3

About 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione

3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione (PubChem CID 130441995) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione
PubChem CID130441995
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione
SMILESCC(C)N1C(=O)CCC(N2Cc3c(NCl)cccc3C2=O)C1=O
InChIInChI=1S/C16H18ClN3O3/c1-9(2)20-14(21)7-6-13(16(20)23)19-8-11-10(15(19)22)4-3-5-12(11)18-17/h3-5,9,13,18H,6-8H2,1-2H3
InChIKeyCYVSXYQOVRVDPM-UHFFFAOYSA-N
XLogP2.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propylpiperidine-2,6-dione
CID 130441969
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione
CID 130441941
3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
CID 130441968
3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138627200
3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione
CID 164762943
tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441992
N-[2-(1-methyl-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
CID 162094806
tert-butyl 3-[7-[[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]amino]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 153393770
tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 177270275
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-2-enamide
CID 167989554
tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate
CID 171827883

Frequently Asked Questions

What is the IUPAC name of 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione?
The IUPAC name of 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione (CID 130441995) is 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione.
What is the SMILES notation for 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione?
The canonical SMILES for 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione is CC(C)N1C(=O)CCC(N2Cc3c(NCl)cccc3C2=O)C1=O.
What is the InChIKey of 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione?
The InChIKey is CYVSXYQOVRVDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-9(2)20-14(21)7-6-13(16(20)23)19-8-11-10(15(19)22)4-3-5-12(11)18-17/h3-5,9,13,18H,6-8H2,1-2H3.
What are the key properties of 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione?
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione has a molecular weight of 335.79 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione is sourced from PubChem (CID 130441995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).