2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid

C12H15N3O6 — CID 80742748

IUPAC2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid
SMILESCCOc1cc(NCC(=O)NCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O6/c1-2-21-10-4-8(3-9(5-10)15(19)20)13-6-11(16)14-7-12(17)18/h3-5,13H,2,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyVPEYXTWMRSHQMJ-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.61
Rot. Bonds8

About 2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid

2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid (PubChem CID 80742748) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid
PubChem CID80742748
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid
SMILESCCOc1cc(NCC(=O)NCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O6/c1-2-21-10-4-8(3-9(5-10)15(19)20)13-6-11(16)14-7-12(17)18/h3-5,13H,2,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyVPEYXTWMRSHQMJ-UHFFFAOYSA-N
XLogP0.61
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.61
H-Bond Donors ≤ 53
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-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide
CID 80724793
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
6-(3-ethoxy-5-nitroanilino)hexanoic acid
CID 80742738
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
1-cyclopropyl-2-(3-ethoxy-5-nitroanilino)ethanol
CID 80724266
1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
CID 106287569
2-(3-ethoxy-5-nitroanilino)-2-methylbutanoic acid
CID 80738123
N-ethyl-2-[3-(ethylamino)-5-nitroanilino]acetamide
CID 80788070
2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide
CID 80724693
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
CID 80533576

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid (CID 80742748) is 2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid is CCOc1cc(NCC(=O)NCC(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid?
The InChIKey is VPEYXTWMRSHQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-2-21-10-4-8(3-9(5-10)15(19)20)13-6-11(16)14-7-12(17)18/h3-5,13H,2,6-7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid?
2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid has a molecular weight of 297.27 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid is sourced from PubChem (CID 80742748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).