2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid

C10H12N4O6 — CID 536729

IUPAC2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H12N4O6/c1-5(2)8(10(15)16)12-9-7(14(19)20)3-6(4-11-9)13(17)18/h3-5,8H,1-2H3,(H,11,12)(H,15,16)
InChIKeySKLKGBJXJPCGMJ-UHFFFAOYSA-N
MW284.23 g/mol
LogP1.42
Rot. Bonds6

About 2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid

2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid (PubChem CID 536729) has the molecular formula C10H12N4O6 and a molecular weight of 284.23 g/mol. Its IUPAC name is 2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid
PubChem CID536729
Molecular FormulaC10H12N4O6
Molecular Weight284.23 g/mol
Exact Mass284.08
IUPAC Name2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H12N4O6/c1-5(2)8(10(15)16)12-9-7(14(19)20)3-6(4-11-9)13(17)18/h3-5,8H,1-2H3,(H,11,12)(H,15,16)
InChIKeySKLKGBJXJPCGMJ-UHFFFAOYSA-N
XLogP1.42
TPSA148.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid (CID 536729) is 2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid is CC(C)C(Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid?
The InChIKey is SKLKGBJXJPCGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O6/c1-5(2)8(10(15)16)12-9-7(14(19)20)3-6(4-11-9)13(17)18/h3-5,8H,1-2H3,(H,11,12)(H,15,16).
What are the key properties of 2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid?
2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid has a molecular weight of 284.23 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitro-2-pyridinyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 536729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).