2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide

C13H20N4O3 — CID 104589408

IUPAC2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide
SMILESCC(CNC(=O)c1cc([N+](=O)[O-])cnc1N)C(C)(C)C
InChIInChI=1S/C13H20N4O3/c1-8(13(2,3)4)6-16-12(18)10-5-9(17(19)20)7-15-11(10)14/h5,7-8H,6H2,1-4H3,(H2,14,15)(H,16,18)
InChIKeySDCMKHVOUXIKLQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.98
Rot. Bonds4

About 2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide

2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide (PubChem CID 104589408) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide
PubChem CID104589408
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide
SMILESCC(CNC(=O)c1cc([N+](=O)[O-])cnc1N)C(C)(C)C
InChIInChI=1S/C13H20N4O3/c1-8(13(2,3)4)6-16-12(18)10-5-9(17(19)20)7-15-11(10)14/h5,7-8H,6H2,1-4H3,(H2,14,15)(H,16,18)
InChIKeySDCMKHVOUXIKLQ-UHFFFAOYSA-N
XLogP1.98
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.98
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

2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide
CID 104592038
2-amino-5-nitro-N-(4-propan-2-yloxybutyl)pyridine-3-carboxamide
CID 104600910
2-amino-N-(4-methoxybutan-2-yl)-5-nitropyridine-3-carboxamide
CID 104587721
2-amino-N-[3-(methylamino)-3-oxopropyl]-5-nitropyridine-3-carboxamide
CID 104586620
2-fluoro-3-methyl-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 103297521
2-amino-N-(3-methylsulfanylpropyl)-5-nitropyridine-3-carboxamide
CID 113429986
2-methyl-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 21405310
2-amino-N-[4-(dimethylamino)butan-2-yl]-5-nitropyridine-3-carboxamide
CID 104589638
2-amino-5-nitro-N-(5,5,5-trifluoropentyl)pyridine-3-carboxamide
CID 104599367
2-amino-N-[2-[ethyl(methyl)amino]ethyl]-5-nitropyridine-3-carboxamide
CID 104589382
2-amino-N-(4-methylsulfanylbutan-2-yl)-5-nitropyridine-3-carboxamide
CID 104589434
2-amino-N-(2-ethylsulfinylethyl)-5-nitropyridine-3-carboxamide
CID 104589277

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide (CID 104589408) is 2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide is CC(CNC(=O)c1cc([N+](=O)[O-])cnc1N)C(C)(C)C.
What is the InChIKey of 2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide?
The InChIKey is SDCMKHVOUXIKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8(13(2,3)4)6-16-12(18)10-5-9(17(19)20)7-15-11(10)14/h5,7-8H,6H2,1-4H3,(H2,14,15)(H,16,18).
What are the key properties of 2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide?
2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 104589408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).