3-acetamido-2-nitrobenzoate

C9H7N2O5- — CID 7154741

IUPAC3-acetamido-2-nitrobenzoate
SMILESCC(=O)Nc1cccc(C(=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O5/c1-5(12)10-7-4-2-3-6(9(13)14)8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)/p-1
InChIKeyFOXLFUZFWTYAME-UHFFFAOYSA-M
MW223.16 g/mol
LogP-0.08
Rot. Bonds3

About 3-acetamido-2-nitrobenzoate

3-acetamido-2-nitrobenzoate (PubChem CID 7154741) has the molecular formula C9H7N2O5- and a molecular weight of 223.16 g/mol. Its IUPAC name is 3-acetamido-2-nitrobenzoate.

Molecular Properties

Compound Name3-acetamido-2-nitrobenzoate
PubChem CID7154741
Molecular FormulaC9H7N2O5-
Molecular Weight223.16 g/mol
Exact Mass223.04
IUPAC Name3-acetamido-2-nitrobenzoate
SMILESCC(=O)Nc1cccc(C(=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O5/c1-5(12)10-7-4-2-3-6(9(13)14)8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)/p-1
InChIKeyFOXLFUZFWTYAME-UHFFFAOYSA-M
XLogP-0.08
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
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

3-acetamido-2-nitrobenzamide
CID 142159478
2-nitrobenzene-1,3-dicarboxylate
CID 19386615
sodium 2-acetamidobenzoate
CID 23702638
silver 3-methyl-2-nitrobenzoate
CID 162078770
bis(2,3-dinitrobenzoate);nickel(2+)
CID 175806304
N-(2-bromo-3-nitrophenyl)acetamide
CID 68518148
2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
CID 115542560
(2-azanidylcyclohexyl)azanide;2-nitrobenzene-1,3-dicarboxylate;platinum(4+)
CID 24843077
N-(4-fluorophenyl)-3-(methylamino)-2-nitrobenzamide
CID 115548321
3-acetamido-2-hydroxybenzamide
CID 66833068
N-(2-acetyl-6-nitrophenyl)acetamide
CID 4639280
N-[2-(2-acetamido-3-nitrobenzoyl)-6-nitrophenyl]acetamide
CID 71373249

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2-nitrobenzoate?
The IUPAC name of 3-acetamido-2-nitrobenzoate (CID 7154741) is 3-acetamido-2-nitrobenzoate.
What is the SMILES notation for 3-acetamido-2-nitrobenzoate?
The canonical SMILES for 3-acetamido-2-nitrobenzoate is CC(=O)Nc1cccc(C(=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 3-acetamido-2-nitrobenzoate?
The InChIKey is FOXLFUZFWTYAME-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N2O5/c1-5(12)10-7-4-2-3-6(9(13)14)8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)/p-1.
What are the key properties of 3-acetamido-2-nitrobenzoate?
3-acetamido-2-nitrobenzoate has a molecular weight of 223.16 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2-nitrobenzoate is sourced from PubChem (CID 7154741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).