azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate

C14H14N2O7 — CID 67941238

IUPACazetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate
SMILESCCCC(=O)OCc1ccc([N+](=O)[O-])cc1.O=c1[nH]c(=O)c1=O
InChIInChI=1S/C11H13NO4.C3HNO3/c1-2-3-11(13)16-8-9-4-6-10(7-5-9)12(14)15;5-1-2(6)4-3(1)7/h4-7H,2-3,8H2,1H3;(H,4,6,7)
InChIKeyJNNPXULVYBJNFJ-UHFFFAOYSA-N
MW322.27 g/mol
LogP0.41
Rot. Bonds5

About azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate

azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate (PubChem CID 67941238) has the molecular formula C14H14N2O7 and a molecular weight of 322.27 g/mol. Its IUPAC name is azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate.

Molecular Properties

Compound Nameazetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate
PubChem CID67941238
Molecular FormulaC14H14N2O7
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Nameazetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate
SMILESCCCC(=O)OCc1ccc([N+](=O)[O-])cc1.O=c1[nH]c(=O)c1=O
InChIInChI=1S/C11H13NO4.C3HNO3/c1-2-3-11(13)16-8-9-4-6-10(7-5-9)12(14)15;5-1-2(6)4-3(1)7/h4-7H,2-3,8H2,1H3;(H,4,6,7)
InChIKeyJNNPXULVYBJNFJ-UHFFFAOYSA-N
XLogP0.41
TPSA136.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl hexadecanoate
CID 14440564
(4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate
CID 21253141
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
(4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate
CID 141002731
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate
CID 3961538
(4-nitrophenyl)methyl 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947
ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate
CID 2948872
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
hydrazinyl (4-nitrophenyl)methyl carbonate
CID 54150427

Frequently Asked Questions

What is the IUPAC name of azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate?
The IUPAC name of azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate (CID 67941238) is azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate.
What is the SMILES notation for azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate?
The canonical SMILES for azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate is CCCC(=O)OCc1ccc([N+](=O)[O-])cc1.O=c1[nH]c(=O)c1=O.
What is the InChIKey of azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate?
The InChIKey is JNNPXULVYBJNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4.C3HNO3/c1-2-3-11(13)16-8-9-4-6-10(7-5-9)12(14)15;5-1-2(6)4-3(1)7/h4-7H,2-3,8H2,1H3;(H,4,6,7).
What are the key properties of azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate?
azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate has a molecular weight of 322.27 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate is sourced from PubChem (CID 67941238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).