5-acetamido-4-ethoxy-2-nitrobenzoic acid

C11H12N2O6 — CID 56605207

IUPAC5-acetamido-4-ethoxy-2-nitrobenzoic acid
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1NC(C)=O
InChIInChI=1S/C11H12N2O6/c1-3-19-10-5-9(13(17)18)7(11(15)16)4-8(10)12-6(2)14/h4-5H,3H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyGREIDFBKECIBTM-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.65
Rot. Bonds5

About 5-acetamido-4-ethoxy-2-nitrobenzoic acid

5-acetamido-4-ethoxy-2-nitrobenzoic acid (PubChem CID 56605207) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is 5-acetamido-4-ethoxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-acetamido-4-ethoxy-2-nitrobenzoic acid
PubChem CID56605207
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name5-acetamido-4-ethoxy-2-nitrobenzoic acid
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1NC(C)=O
InChIInChI=1S/C11H12N2O6/c1-3-19-10-5-9(13(17)18)7(11(15)16)4-8(10)12-6(2)14/h4-5H,3H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyGREIDFBKECIBTM-UHFFFAOYSA-N
XLogP1.65
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-chloro-4-nitro-2-propoxyphenyl)acetamide
CID 2780656
N-(4-ethoxy-5-nitro-2-pyridinyl)acetamide
CID 23966737
1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone
CID 171000695
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
N-(3-acetamido-4-methylphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55746807
N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 41305442
N-(4,5-diethoxy-2-nitrophenyl)butanamide
CID 86912973
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188
ethyl 2-acetamido-4,5-dinitrobenzoate
CID 4104905
1-(2-ethoxy-5-iodo-4-nitrophenyl)ethanone
CID 171033703
ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate
CID 118553115
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-4-ethoxy-2-nitrobenzoic acid?
The IUPAC name of 5-acetamido-4-ethoxy-2-nitrobenzoic acid (CID 56605207) is 5-acetamido-4-ethoxy-2-nitrobenzoic acid.
What is the SMILES notation for 5-acetamido-4-ethoxy-2-nitrobenzoic acid?
The canonical SMILES for 5-acetamido-4-ethoxy-2-nitrobenzoic acid is CCOc1cc([N+](=O)[O-])c(C(=O)O)cc1NC(C)=O.
What is the InChIKey of 5-acetamido-4-ethoxy-2-nitrobenzoic acid?
The InChIKey is GREIDFBKECIBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-3-19-10-5-9(13(17)18)7(11(15)16)4-8(10)12-6(2)14/h4-5H,3H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 5-acetamido-4-ethoxy-2-nitrobenzoic acid?
5-acetamido-4-ethoxy-2-nitrobenzoic acid has a molecular weight of 268.22 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-4-ethoxy-2-nitrobenzoic acid is sourced from PubChem (CID 56605207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).