4-(3-nitro-2-pyridinyl)benzoic acid

C12H8N2O4 — CID 18526115

IUPAC4-(3-nitro-2-pyridinyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H8N2O4/c15-12(16)9-5-3-8(4-6-9)11-10(14(17)18)2-1-7-13-11/h1-7H,(H,15,16)
InChIKeyQQEXNJITHGFQCE-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.36
Rot. Bonds3

About 4-(3-nitro-2-pyridinyl)benzoic acid

4-(3-nitro-2-pyridinyl)benzoic acid (PubChem CID 18526115) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is 4-(3-nitro-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name4-(3-nitro-2-pyridinyl)benzoic acid
PubChem CID18526115
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Name4-(3-nitro-2-pyridinyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H8N2O4/c15-12(16)9-5-3-8(4-6-9)11-10(14(17)18)2-1-7-13-11/h1-7H,(H,15,16)
InChIKeyQQEXNJITHGFQCE-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 4-(3-nitro-2-pyridinyl)benzoic acid?
The IUPAC name of 4-(3-nitro-2-pyridinyl)benzoic acid (CID 18526115) is 4-(3-nitro-2-pyridinyl)benzoic acid.
What is the SMILES notation for 4-(3-nitro-2-pyridinyl)benzoic acid?
The canonical SMILES for 4-(3-nitro-2-pyridinyl)benzoic acid is O=C(O)c1ccc(-c2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(3-nitro-2-pyridinyl)benzoic acid?
The InChIKey is QQEXNJITHGFQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c15-12(16)9-5-3-8(4-6-9)11-10(14(17)18)2-1-7-13-11/h1-7H,(H,15,16).
What are the key properties of 4-(3-nitro-2-pyridinyl)benzoic acid?
4-(3-nitro-2-pyridinyl)benzoic 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 4-(3-nitro-2-pyridinyl)benzoic acid is sourced from PubChem (CID 18526115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).