2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione

C16H17N3O5 — CID 2706933

IUPAC2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESCC1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIInChI=1S/C16H17N3O5/c1-10-4-6-17(7-5-10)14(20)9-18-15(21)12-3-2-11(19(23)24)8-13(12)16(18)22/h2-3,8,10H,4-7,9H2,1H3
InChIKeyHBGOLBMAFYVXBI-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.45
Rot. Bonds3

About 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione (PubChem CID 2706933) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
PubChem CID2706933
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESCC1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIInChI=1S/C16H17N3O5/c1-10-4-6-17(7-5-10)14(20)9-18-15(21)12-3-2-11(19(23)24)8-13(12)16(18)22/h2-3,8,10H,4-7,9H2,1H3
InChIKeyHBGOLBMAFYVXBI-UHFFFAOYSA-N
XLogP1.45
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 9490977
2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108932792
2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108569648
2-[2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108536816
2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
CID 108569641
5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione
CID 108543719
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108916751
2-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108934965
2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999922
N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
CID 108557417

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione (CID 2706933) is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione is CC1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is HBGOLBMAFYVXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-10-4-6-17(7-5-10)14(20)9-18-15(21)12-3-2-11(19(23)24)8-13(12)16(18)22/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione?
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 331.33 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 2706933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).