5-nitro-6-(octylamino)pyridine-2-carboxylic acid

C14H21N3O4 — CID 114404374

IUPAC5-nitro-6-(octylamino)pyridine-2-carboxylic acid
SMILESCCCCCCCCNc1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-2-3-4-5-6-7-10-15-13-12(17(20)21)9-8-11(16-13)14(18)19/h8-9H,2-7,10H2,1H3,(H,15,16)(H,18,19)
InChIKeyIZZYNGJDHDMDKF-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.46
Rot. Bonds10

About 5-nitro-6-(octylamino)pyridine-2-carboxylic acid

5-nitro-6-(octylamino)pyridine-2-carboxylic acid (PubChem CID 114404374) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-nitro-6-(octylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-nitro-6-(octylamino)pyridine-2-carboxylic acid
PubChem CID114404374
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name5-nitro-6-(octylamino)pyridine-2-carboxylic acid
SMILESCCCCCCCCNc1nc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-2-3-4-5-6-7-10-15-13-12(17(20)21)9-8-11(16-13)14(18)19/h8-9H,2-7,10H2,1H3,(H,15,16)(H,18,19)
InChIKeyIZZYNGJDHDMDKF-UHFFFAOYSA-N
XLogP3.46
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(ethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403392
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
6-heptoxy-5-nitropyridine-2-carboxylic acid
CID 114403198
6-(2-morpholin-4-ylethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403496
5-nitro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-2-carboxylic acid
CID 114404148
6-(2-imidazol-1-ylethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403816
6-[(6-methyl-3-nitro-2-pyridinyl)amino]hexan-1-ol
CID 103918195
6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid
CID 114403481
6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403497
5-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]pentanamide
CID 106241671
6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoic acid
CID 115321178
N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine
CID 110172492

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(octylamino)pyridine-2-carboxylic acid?
The IUPAC name of 5-nitro-6-(octylamino)pyridine-2-carboxylic acid (CID 114404374) is 5-nitro-6-(octylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-nitro-6-(octylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 5-nitro-6-(octylamino)pyridine-2-carboxylic acid is CCCCCCCCNc1nc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-(octylamino)pyridine-2-carboxylic acid?
The InChIKey is IZZYNGJDHDMDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-2-3-4-5-6-7-10-15-13-12(17(20)21)9-8-11(16-13)14(18)19/h8-9H,2-7,10H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 5-nitro-6-(octylamino)pyridine-2-carboxylic acid?
5-nitro-6-(octylamino)pyridine-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(octylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 114404374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).