ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate

C12H14N2O6 — CID 103746415

IUPACethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C12H14N2O6/c1-3-20-10(15)7-13(2)12(17)8-5-4-6-9(11(8)16)14(18)19/h4-6,16H,3,7H2,1-2H3
InChIKeyBPJKUANZNNKZJI-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.94
Rot. Bonds5

About ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate

ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate (PubChem CID 103746415) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate
PubChem CID103746415
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Nameethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C12H14N2O6/c1-3-20-10(15)7-13(2)12(17)8-5-4-6-9(11(8)16)14(18)19/h4-6,16H,3,7H2,1-2H3
InChIKeyBPJKUANZNNKZJI-UHFFFAOYSA-N
XLogP0.94
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
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

N-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 103820481
ethyl 2-[(2-hydroxybenzoyl)-methylamino]acetate
CID 60584835
2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103746406
ethyl 2-[methyl-(2-methylbenzoyl)amino]acetate
CID 54785112
2-hydroxy-N-methyl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 103800115
ethyl 2-[(2-bromobenzoyl)-methylamino]acetate
CID 54982790
2-hydroxy-N-methyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 103799855
N-ethyl-2-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 103799970
2-hydroxy-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 103800351
2-hydroxy-3-nitro-N,N-bis(prop-2-enyl)benzamide
CID 103800385
methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate
CID 43409751
ethyl 2-[[2-(4-fluorobenzoyl)benzoyl]-methylamino]acetate
CID 21463059

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate (CID 103746415) is ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate is CCOC(=O)CN(C)C(=O)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate?
The InChIKey is BPJKUANZNNKZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-3-20-10(15)7-13(2)12(17)8-5-4-6-9(11(8)16)14(18)19/h4-6,16H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate?
ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate has a molecular weight of 282.25 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate is sourced from PubChem (CID 103746415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).