2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid

C15H13N3O8 — CID 155229429

IUPAC2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid
SMILES[H]/N=C(\C(=O)CC1NC(=O)C1C(=O)O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O8/c16-12(10(19)5-9-11(14(21)22)13(20)17-9)15(23)26-6-7-1-3-8(4-2-7)18(24)25/h1-4,9,11,16H,5-6H2,(H,17,20)(H,21,22)/b16-12+
InChIKeyOPPWJSRAKRBZOU-FOWTUZBSSA-N
MW363.28 g/mol
LogP-0.18
Rot. Bonds8

About 2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid

2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid (PubChem CID 155229429) has the molecular formula C15H13N3O8 and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid
PubChem CID155229429
Molecular FormulaC15H13N3O8
Molecular Weight363.28 g/mol
Exact Mass363.07
IUPAC Name2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid
SMILES[H]/N=C(\C(=O)CC1NC(=O)C1C(=O)O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O8/c16-12(10(19)5-9-11(14(21)22)13(20)17-9)15(23)26-6-7-1-3-8(4-2-7)18(24)25/h1-4,9,11,16H,5-6H2,(H,17,20)(H,21,22)/b16-12+
InChIKeyOPPWJSRAKRBZOU-FOWTUZBSSA-N
XLogP-0.18
TPSA176.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-(3-acetyl-4-oxoazetidin-2-yl)-2-imino-3-oxobutanoate
CID 155229433
(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate
CID 11003342
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 56625991
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 54393073
(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate
CID 138104081
(4-nitrophenyl)methyl 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate
CID 70552714
1-O-[(4-nitrophenyl)methyl] 2-O-(2,2,2-trichloroethyl) oxalate
CID 70634202
[(1S)-1-[(2R,3S)-2-(2-hydroxyethyl)-4-oxoazetidin-3-yl]ethyl] (4-nitrophenyl)methyl carbonate
CID 56606203
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242

Frequently Asked Questions

What is the IUPAC name of 2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid?
The IUPAC name of 2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid (CID 155229429) is 2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid.
What is the SMILES notation for 2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid?
The canonical SMILES for 2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid is [H]/N=C(\C(=O)CC1NC(=O)C1C(=O)O)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid?
The InChIKey is OPPWJSRAKRBZOU-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H13N3O8/c16-12(10(19)5-9-11(14(21)22)13(20)17-9)15(23)26-6-7-1-3-8(4-2-7)18(24)25/h1-4,9,11,16H,5-6H2,(H,17,20)(H,21,22)/b16-12+.
What are the key properties of 2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid?
2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid has a molecular weight of 363.28 g/mol, XLogP of -0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-imino-4-[(4-nitrophenyl)methoxy]-2,4-dioxobutyl]-4-oxoazetidine-3-carboxylic acid is sourced from PubChem (CID 155229429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).