3-nitrobenzoate

C7H4NO4- — CID 3271820

IUPAC3-nitrobenzoate
SMILESO=C([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)/p-1
InChIKeyAFPHTEQTJZKQAQ-UHFFFAOYSA-M
MW166.11 g/mol
LogP-0.04
Rot. Bonds2

About 3-nitrobenzoate

3-nitrobenzoate (PubChem CID 3271820) has the molecular formula C7H4NO4- and a molecular weight of 166.11 g/mol. Its IUPAC name is 3-nitrobenzoate.

Molecular Properties

Compound Name3-nitrobenzoate
PubChem CID3271820
Molecular FormulaC7H4NO4-
Molecular Weight166.11 g/mol
Exact Mass166.01
IUPAC Name3-nitrobenzoate
SMILESO=C([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)/p-1
InChIKeyAFPHTEQTJZKQAQ-UHFFFAOYSA-M
XLogP-0.04
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.11
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-nitrobenzoate?
The IUPAC name of 3-nitrobenzoate (CID 3271820) is 3-nitrobenzoate.
What is the SMILES notation for 3-nitrobenzoate?
The canonical SMILES for 3-nitrobenzoate is O=C([O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitrobenzoate?
The InChIKey is AFPHTEQTJZKQAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)/p-1.
What are the key properties of 3-nitrobenzoate?
3-nitrobenzoate has a molecular weight of 166.11 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrobenzoate is sourced from PubChem (CID 3271820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).