2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid

C12H17N3O4 — CID 114046842

IUPAC2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid
SMILESCC(Nc1ncc([N+](=O)[O-])cc1C(=O)O)C(C)(C)C
InChIInChI=1S/C12H17N3O4/c1-7(12(2,3)4)14-10-9(11(16)17)5-8(6-13-10)15(18)19/h5-7H,1-4H3,(H,13,14)(H,16,17)
InChIKeyPYGWIMWYSZSUCY-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.53
Rot. Bonds4

About 2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid

2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid (PubChem CID 114046842) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid
PubChem CID114046842
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid
SMILESCC(Nc1ncc([N+](=O)[O-])cc1C(=O)O)C(C)(C)C
InChIInChI=1S/C12H17N3O4/c1-7(12(2,3)4)14-10-9(11(16)17)5-8(6-13-10)15(18)19/h5-7H,1-4H3,(H,13,14)(H,16,17)
InChIKeyPYGWIMWYSZSUCY-UHFFFAOYSA-N
XLogP2.53
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.53
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

N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine
CID 113457884
2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid
CID 114046682
2-(ethylamino)-5-nitropyridine-3-carboxylic acid
CID 82470807
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 106190136
2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carboxylic acid
CID 114046856
2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide
CID 104592038
2-[2-(dimethylamino)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 98016555
2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114154314
5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 113269101
(2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 120964337
2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide
CID 104589408
2-chloro-5-nitropyridine-3-carboxylic acid;ethane
CID 142859548

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid (CID 114046842) is 2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid is CC(Nc1ncc([N+](=O)[O-])cc1C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid?
The InChIKey is PYGWIMWYSZSUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(12(2,3)4)14-10-9(11(16)17)5-8(6-13-10)15(18)19/h5-7H,1-4H3,(H,13,14)(H,16,17).
What are the key properties of 2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid?
2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 114046842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).