5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid

C14H21N3O4 — CID 81446793

IUPAC5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid
SMILESCC(C)(C)CC(C)(C)Nc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-13(2,3)8-14(4,5)16-11-10(17(20)21)6-9(7-15-11)12(18)19/h6-7H,8H2,1-5H3,(H,15,16)(H,18,19)
InChIKeyOQJRTXBGVWHJCE-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.31
Rot. Bonds5

About 5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid

5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid (PubChem CID 81446793) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid
PubChem CID81446793
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid
SMILESCC(C)(C)CC(C)(C)Nc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-13(2,3)8-14(4,5)16-11-10(17(20)21)6-9(7-15-11)12(18)19/h6-7H,8H2,1-5H3,(H,15,16)(H,18,19)
InChIKeyOQJRTXBGVWHJCE-UHFFFAOYSA-N
XLogP3.31
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-hydrazinyl-5-nitropyridine-3-carboxylic acid
CID 82862825
6-(2-aminoethylamino)-5-nitropyridine-3-carboxylic acid
CID 81437835
6-(4-hydroxypentylamino)-5-nitropyridine-3-carboxylic acid
CID 106136487
6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442087
6-[(2-ethoxy-2-methylpropyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114942695
6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 106237764
6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81438518
6-[(2-hydroxy-3-methoxypropyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438118
6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442374
6-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 106161886
6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438306

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid?
The IUPAC name of 5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid (CID 81446793) is 5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid is CC(C)(C)CC(C)(C)Nc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid?
The InChIKey is OQJRTXBGVWHJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-13(2,3)8-14(4,5)16-11-10(17(20)21)6-9(7-15-11)12(18)19/h6-7H,8H2,1-5H3,(H,15,16)(H,18,19).
What are the key properties of 5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid?
5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 81446793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).