3-nitro-5-pyridin-4-ylbenzoic acid

C12H8N2O4 — CID 46316039

IUPAC3-nitro-5-pyridin-4-ylbenzoic acid
SMILESO=C(O)c1cc(-c2ccncc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O4/c15-12(16)10-5-9(6-11(7-10)14(17)18)8-1-3-13-4-2-8/h1-7H,(H,15,16)
InChIKeyZFBVSIAPJYXEKU-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.36
Rot. Bonds3

About 3-nitro-5-pyridin-4-ylbenzoic acid

3-nitro-5-pyridin-4-ylbenzoic acid (PubChem CID 46316039) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is 3-nitro-5-pyridin-4-ylbenzoic acid.

Molecular Properties

Compound Name3-nitro-5-pyridin-4-ylbenzoic acid
PubChem CID46316039
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Name3-nitro-5-pyridin-4-ylbenzoic acid
SMILESO=C(O)c1cc(-c2ccncc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O4/c15-12(16)10-5-9(6-11(7-10)14(17)18)8-1-3-13-4-2-8/h1-7H,(H,15,16)
InChIKeyZFBVSIAPJYXEKU-UHFFFAOYSA-N
XLogP2.36
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.36
H-Bond Donors ≤ 51
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-nitro-5-pyridin-4-ylbenzoic acid?
The IUPAC name of 3-nitro-5-pyridin-4-ylbenzoic acid (CID 46316039) is 3-nitro-5-pyridin-4-ylbenzoic acid.
What is the SMILES notation for 3-nitro-5-pyridin-4-ylbenzoic acid?
The canonical SMILES for 3-nitro-5-pyridin-4-ylbenzoic acid is O=C(O)c1cc(-c2ccncc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-pyridin-4-ylbenzoic acid?
The InChIKey is ZFBVSIAPJYXEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c15-12(16)10-5-9(6-11(7-10)14(17)18)8-1-3-13-4-2-8/h1-7H,(H,15,16).
What are the key properties of 3-nitro-5-pyridin-4-ylbenzoic acid?
3-nitro-5-pyridin-4-ylbenzoic acid has a molecular weight of 244.21 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-pyridin-4-ylbenzoic acid is sourced from PubChem (CID 46316039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).