ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate

C17H16N2O6 — CID 717219

IUPACethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)COc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c1-2-24-17(21)12-6-5-7-13(10-12)18-16(20)11-25-15-9-4-3-8-14(15)19(22)23/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyCCXPWWBYWQRCGR-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.79
Rot. Bonds7

About ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate

ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate (PubChem CID 717219) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
PubChem CID717219
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Nameethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)COc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c1-2-24-17(21)12-6-5-7-13(10-12)18-16(20)11-25-15-9-4-3-8-14(15)19(22)23/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyCCXPWWBYWQRCGR-UHFFFAOYSA-N
XLogP2.79
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.79
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

ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549806
3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167854
N-(3-methylsulfanylphenyl)-2-(2-nitrophenoxy)acetamide
CID 7900288
N-[4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204887
4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide
CID 3894529
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 55825534
N-(4-ethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 717206
N-(3,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500616
N-(4-acetylphenyl)-2-(2-nitrophenoxy)acetamide
CID 717260
N-(3,4-dipropoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 7924135
3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 19169490

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate (CID 717219) is ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)COc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate?
The InChIKey is CCXPWWBYWQRCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-2-24-17(21)12-6-5-7-13(10-12)18-16(20)11-25-15-9-4-3-8-14(15)19(22)23/h3-10H,2,11H2,1H3,(H,18,20).
What are the key properties of ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate?
ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate has a molecular weight of 344.32 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 717219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).