3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide

C13H17N3O5 — CID 106673469

IUPAC3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
SMILESCN(C)C(=O)c1ccc([N+](=O)[O-])c(N2CC(O)C(O)C2)c1
InChIInChI=1S/C13H17N3O5/c1-14(2)13(19)8-3-4-9(16(20)21)10(5-8)15-6-11(17)12(18)7-15/h3-5,11-12,17-18H,6-7H2,1-2H3
InChIKeyQGEZOCUXPQDQMX-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.16
Rot. Bonds3

About 3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide

3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide (PubChem CID 106673469) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
PubChem CID106673469
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
SMILESCN(C)C(=O)c1ccc([N+](=O)[O-])c(N2CC(O)C(O)C2)c1
InChIInChI=1S/C13H17N3O5/c1-14(2)13(19)8-3-4-9(16(20)21)10(5-8)15-6-11(17)12(18)7-15/h3-5,11-12,17-18H,6-7H2,1-2H3
InChIKeyQGEZOCUXPQDQMX-UHFFFAOYSA-N
XLogP-0.16
TPSA107.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide
CID 82992525
3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
CID 82990933
3-(3-hydroxyazetidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988879
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid
CID 82995943
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
4-ethynyl-N,N-dimethyl-3-nitrobenzamide
CID 57331452
3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide
CID 104977558
3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide
CID 82989033
N,N-dimethyl-3-(4-methylpentylamino)-4-nitrobenzamide
CID 82990644
1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone
CID 90327098
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide?
The IUPAC name of 3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide (CID 106673469) is 3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide.
What is the SMILES notation for 3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide?
The canonical SMILES for 3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide is CN(C)C(=O)c1ccc([N+](=O)[O-])c(N2CC(O)C(O)C2)c1.
What is the InChIKey of 3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide?
The InChIKey is QGEZOCUXPQDQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-14(2)13(19)8-3-4-9(16(20)21)10(5-8)15-6-11(17)12(18)7-15/h3-5,11-12,17-18H,6-7H2,1-2H3.
What are the key properties of 3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide?
3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide has a molecular weight of 295.30 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide is sourced from PubChem (CID 106673469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).