3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione

C16H19N3O5 — CID 67437305

IUPAC3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione
SMILESCCCC1(C2(O)NCc3c([N+](=O)[O-])cccc32)CCC(=O)NC1=O
InChIInChI=1S/C16H19N3O5/c1-2-7-15(8-6-13(20)18-14(15)21)16(22)11-4-3-5-12(19(23)24)10(11)9-17-16/h3-5,17,22H,2,6-9H2,1H3,(H,18,20,21)
InChIKeyHWOMOXMCOHHOCZ-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.07
Rot. Bonds4

About 3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione

3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione (PubChem CID 67437305) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione
PubChem CID67437305
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione
SMILESCCCC1(C2(O)NCc3c([N+](=O)[O-])cccc32)CCC(=O)NC1=O
InChIInChI=1S/C16H19N3O5/c1-2-7-15(8-6-13(20)18-14(15)21)16(22)11-4-3-5-12(19(23)24)10(11)9-17-16/h3-5,17,22H,2,6-9H2,1H3,(H,18,20,21)
InChIKeyHWOMOXMCOHHOCZ-UHFFFAOYSA-N
XLogP1.07
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-7-nitrospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione
CID 164939916
(3R)-3-ethyl-3-(3-nitrophenyl)piperidine-2,6-dione
CID 129396617
2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 10805414
N-(2-nitrophenyl)-2-propylpyrrolidine-2-carboxamide
CID 106974417
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 26461356
2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
CID 115551024
N-(2-nitrophenyl)-3-propylpiperidine-3-carboxamide
CID 63130967
5-nitro-3,4-dihydro-1H-2λ6,1-benzothiazine 2,2-dioxide
CID 162715820
(3-hydroxy-3-propylazetidin-1-yl)-(2-methoxy-6-nitrophenyl)methanone
CID 81395819
(3S)-3-ethyl-3-methylpiperidine-2,6-dione
CID 71423308
(4-nitro-2,3-dihydroindol-1-yl) butanoate
CID 174469221
(3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 92502313

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione?
The IUPAC name of 3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione (CID 67437305) is 3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione.
What is the SMILES notation for 3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione?
The canonical SMILES for 3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione is CCCC1(C2(O)NCc3c([N+](=O)[O-])cccc32)CCC(=O)NC1=O.
What is the InChIKey of 3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione?
The InChIKey is HWOMOXMCOHHOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-2-7-15(8-6-13(20)18-14(15)21)16(22)11-4-3-5-12(19(23)24)10(11)9-17-16/h3-5,17,22H,2,6-9H2,1H3,(H,18,20,21).
What are the key properties of 3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione?
3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione has a molecular weight of 333.34 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-4-nitro-2,3-dihydroisoindol-1-yl)-3-propylpiperidine-2,6-dione is sourced from PubChem (CID 67437305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).