ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate

C12H14N2O6 — CID 99798720

IUPACethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-2-20-11(16)5-6-13-12(17)9-7-8(15)3-4-10(9)14(18)19/h3-4,7,15H,2,5-6H2,1H3,(H,13,17)
InChIKeyTUBIURRIZNOVQP-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.98
Rot. Bonds6

About ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate

ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate (PubChem CID 99798720) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate
PubChem CID99798720
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Nameethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-2-20-11(16)5-6-13-12(17)9-7-8(15)3-4-10(9)14(18)19/h3-4,7,15H,2,5-6H2,1H3,(H,13,17)
InChIKeyTUBIURRIZNOVQP-UHFFFAOYSA-N
XLogP0.98
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.98
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

ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate
CID 107076096
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
N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide
CID 102740857
5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide
CID 102741753
ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate
CID 115931277
ethyl 3-[(4-amino-2-hydroxybenzoyl)amino]propanoate
CID 10015078
5-hydroxy-2-nitro-N-(2-pyridin-4-ylethyl)benzamide
CID 102741309
5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 102741722

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate?
The IUPAC name of ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate (CID 99798720) is ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate is CCOC(=O)CCNC(=O)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate?
The InChIKey is TUBIURRIZNOVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-2-20-11(16)5-6-13-12(17)9-7-8(15)3-4-10(9)14(18)19/h3-4,7,15H,2,5-6H2,1H3,(H,13,17).
What are the key properties of ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate?
ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate has a molecular weight of 282.25 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-hydroxy-2-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 99798720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).