6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid

C13H19N3O4 — CID 114404154

IUPAC6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid
SMILESCC(C)CCC(C)Nc1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-8(2)4-5-9(3)14-12-11(16(19)20)7-6-10(15-12)13(17)18/h6-9H,4-5H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyZFXKNKKRPJPLOK-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.92
Rot. Bonds7

About 6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid

6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid (PubChem CID 114404154) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid
PubChem CID114404154
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid
SMILESCC(C)CCC(C)Nc1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-8(2)4-5-9(3)14-12-11(16(19)20)7-6-10(15-12)13(17)18/h6-9H,4-5H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyZFXKNKKRPJPLOK-UHFFFAOYSA-N
XLogP2.92
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.92
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-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404286
6-N-ethyl-2-N-(5-methylhexan-2-yl)-3-nitropyridine-2,6-diamine
CID 80838459
6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 106345803
methyl 6-(4-methoxybutan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404216
5-nitro-6-(1-pyridin-4-ylethylamino)pyridine-2-carboxylic acid
CID 114403632
6-(ethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403392
2-methyl-6-[(6-methyl-3-nitro-2-pyridinyl)amino]heptanoic acid
CID 81139931
methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
CID 114404408
methyl 5-nitro-6-(pent-4-yn-2-ylamino)pyridine-2-carboxylate
CID 114404599
6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid
CID 114403164
methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404218
methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404683

Frequently Asked Questions

What is the IUPAC name of 6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid (CID 114404154) is 6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid is CC(C)CCC(C)Nc1nc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid?
The InChIKey is ZFXKNKKRPJPLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(2)4-5-9(3)14-12-11(16(19)20)7-6-10(15-12)13(17)18/h6-9H,4-5H2,1-3H3,(H,14,15)(H,17,18).
What are the key properties of 6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid?
6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methylhexan-2-ylamino)-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114404154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).