6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid

C15H14N2O4 — CID 116533517

IUPAC6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1nc(-c2ccccc2[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C15H14N2O4/c1-9(2)14-11(15(18)19)7-8-12(16-14)10-5-3-4-6-13(10)17(20)21/h3-9H,1-2H3,(H,18,19)
InChIKeySBGBIHKRBKONRQ-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.48
Rot. Bonds4

About 6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid

6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 116533517) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid
PubChem CID116533517
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1nc(-c2ccccc2[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C15H14N2O4/c1-9(2)14-11(15(18)19)7-8-12(16-14)10-5-3-4-6-13(10)17(20)21/h3-9H,1-2H3,(H,18,19)
InChIKeySBGBIHKRBKONRQ-UHFFFAOYSA-N
XLogP3.48
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.48
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 6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid (CID 116533517) is 6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid is CC(C)c1nc(-c2ccccc2[N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid?
The InChIKey is SBGBIHKRBKONRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-9(2)14-11(15(18)19)7-8-12(16-14)10-5-3-4-6-13(10)17(20)21/h3-9H,1-2H3,(H,18,19).
What are the key properties of 6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid?
6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-nitrophenyl)-2-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 116533517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).