3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid

C13H10N2O4 — CID 90329551

IUPAC3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C13H10N2O4/c1-8-2-3-12(14-7-8)9-4-10(13(16)17)6-11(5-9)15(18)19/h2-7H,1H3,(H,16,17)
InChIKeyRPJBZEGQQKCNBA-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.66
Rot. Bonds3

About 3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid

3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid (PubChem CID 90329551) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
PubChem CID90329551
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C13H10N2O4/c1-8-2-3-12(14-7-8)9-4-10(13(16)17)6-11(5-9)15(18)19/h2-7H,1H3,(H,16,17)
InChIKeyRPJBZEGQQKCNBA-UHFFFAOYSA-N
XLogP2.66
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.66
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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Related Compounds

methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
CID 159444376
3-(5-methylthiophen-2-yl)-5-nitrobenzoic acid
CID 113326109
3-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid
CID 68657268
3-(4-acetylphenyl)-5-nitrobenzoic acid
CID 53226058
3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 115512505
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
6-methylazulene-2-carboxylic acid
CID 57055895
2-(5-methyl-2-pyridinyl)pyrimidine-5-carboxylic acid
CID 71743310
3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450
3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid
CID 67304308
3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid
CID 67523357

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid?
The IUPAC name of 3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid (CID 90329551) is 3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid is Cc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)nc1.
What is the InChIKey of 3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid?
The InChIKey is RPJBZEGQQKCNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-8-2-3-12(14-7-8)9-4-10(13(16)17)6-11(5-9)15(18)19/h2-7H,1H3,(H,16,17).
What are the key properties of 3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid?
3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid has a molecular weight of 258.23 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid is sourced from PubChem (CID 90329551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).