2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide

C12H18N4O3 — CID 104592038

IUPAC2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cnc1N)C(C)(C)C
InChIInChI=1S/C12H18N4O3/c1-7(12(2,3)4)15-11(17)9-5-8(16(18)19)6-14-10(9)13/h5-7H,1-4H3,(H2,13,14)(H,15,17)
InChIKeyLLKKIDWYYBAWDZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.74
Rot. Bonds3

About 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide

2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide (PubChem CID 104592038) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide
PubChem CID104592038
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cnc1N)C(C)(C)C
InChIInChI=1S/C12H18N4O3/c1-7(12(2,3)4)15-11(17)9-5-8(16(18)19)6-14-10(9)13/h5-7H,1-4H3,(H2,13,14)(H,15,17)
InChIKeyLLKKIDWYYBAWDZ-UHFFFAOYSA-N
XLogP1.74
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.74
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-(4-methoxybutan-2-yl)-5-nitropyridine-3-carboxamide
CID 104587721
2-amino-N-(1-cyclopropylethyl)-5-nitropyridine-3-carboxamide
CID 113373704
2-amino-5-nitro-N-(2,3,3-trimethylbutyl)pyridine-3-carboxamide
CID 104589408
2-amino-N-[4-(dimethylamino)butan-2-yl]-5-nitropyridine-3-carboxamide
CID 104589638
2-amino-N-(4-methylsulfanylbutan-2-yl)-5-nitropyridine-3-carboxamide
CID 104589434
2-amino-N-(1-cyclobutylethyl)-5-nitropyridine-3-carboxamide
CID 104599380
2-amino-N-(1-ethylsulfanylpropan-2-yl)-5-nitropyridine-3-carboxamide
CID 104589699
2-amino-N-(1-cyclohexylethyl)-5-nitropyridine-3-carboxamide
CID 104589465
2-amino-5-bromo-N-(3,3-dimethylbutan-2-yl)pyridine-3-carboxamide
CID 113458035
2-amino-N-(1-methylcyclobutyl)-5-nitropyridine-3-carboxamide
CID 104599377
N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 113234669
2-amino-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyridine-3-carboxamide
CID 104589791

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide (CID 104592038) is 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide is CC(NC(=O)c1cc([N+](=O)[O-])cnc1N)C(C)(C)C.
What is the InChIKey of 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide?
The InChIKey is LLKKIDWYYBAWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-7(12(2,3)4)15-11(17)9-5-8(16(18)19)6-14-10(9)13/h5-7H,1-4H3,(H2,13,14)(H,15,17).
What are the key properties of 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide?
2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 104592038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).