3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid

C13H16N4O4 — CID 103469988

IUPAC3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(Nc1ncc(C#N)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C13H16N4O4/c1-12(2,11(18)19)13(3,4)16-10-9(17(20)21)5-8(6-14)7-15-10/h5,7H,1-4H3,(H,15,16)(H,18,19)
InChIKeyHQHUJIXJGQCAPM-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.16
Rot. Bonds5

About 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid

3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 103469988) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID103469988
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(Nc1ncc(C#N)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C13H16N4O4/c1-12(2,11(18)19)13(3,4)16-10-9(17(20)21)5-8(6-14)7-15-10/h5,7H,1-4H3,(H,15,16)(H,18,19)
InChIKeyHQHUJIXJGQCAPM-UHFFFAOYSA-N
XLogP2.16
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103472091
6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 107866246
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 104507474
6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid
CID 103469962
6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471860
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
3-[(5-cyanopyridine-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261170
6-[2-(2-methylprop-2-enoxy)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103472118
3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid
CID 103470081
6-(cyclobutylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471221
6-[(1-cyanocyclopropyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 170427998

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid (CID 103469988) is 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid is CC(C)(Nc1ncc(C#N)cc1[N+](=O)[O-])C(C)(C)C(=O)O.
What is the InChIKey of 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is HQHUJIXJGQCAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-12(2,11(18)19)13(3,4)16-10-9(17(20)21)5-8(6-14)7-15-10/h5,7H,1-4H3,(H,15,16)(H,18,19).
What are the key properties of 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid?
3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 292.30 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-3-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 103469988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).