ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate

C13H16N2O6 — CID 107076096

IUPACethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6/c1-2-21-12(17)4-3-7-14-13(18)10-8-9(16)5-6-11(10)15(19)20/h5-6,8,16H,2-4,7H2,1H3,(H,14,18)
InChIKeyFAHPWUXIUMGUCZ-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.37
Rot. Bonds7

About ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate

ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate (PubChem CID 107076096) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate
PubChem CID107076096
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Nameethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6/c1-2-21-12(17)4-3-7-14-13(18)10-8-9(16)5-6-11(10)15(19)20/h5-6,8,16H,2-4,7H2,1H3,(H,14,18)
InChIKeyFAHPWUXIUMGUCZ-UHFFFAOYSA-N
XLogP1.37
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate
CID 99798720
N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide
CID 102740857
ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate
CID 115931277
ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
CID 64576557
N-[2-(diethylamino)ethyl]-5-hydroxy-2-nitrobenzamide
CID 102740736
N-(3,3-dimethylbutyl)-5-hydroxy-2-nitrobenzamide
CID 107076627
5-hydroxy-N-(2-methylsulfonylethyl)-2-nitrobenzamide
CID 102741327
5-hydroxy-2-nitro-N-(2-sulfamoylethyl)benzamide
CID 102741166
N-but-3-ynyl-5-hydroxy-2-nitrobenzamide
CID 102741872
ethyl 4-[(2-chloro-6-nitrobenzoyl)amino]butanoate
CID 64579541
ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
5-hydrazinyl-2-nitro-N-pentylbenzamide
CID 55052453

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate?
The IUPAC name of ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate (CID 107076096) is ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate?
The InChIKey is FAHPWUXIUMGUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-2-21-12(17)4-3-7-14-13(18)10-8-9(16)5-6-11(10)15(19)20/h5-6,8,16H,2-4,7H2,1H3,(H,14,18).
What are the key properties of ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate?
ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate has a molecular weight of 296.28 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 107076096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).