2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid

C12H16BrN3O4 — CID 104507415

IUPAC2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1ncc([N+](=O)[O-])c(C)c1Br)C(=O)O
InChIInChI=1S/C12H16BrN3O4/c1-4-5-12(3,11(17)18)15-10-9(13)7(2)8(6-14-10)16(19)20/h6H,4-5H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyCVEKSHAFBDREPU-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.12
Rot. Bonds6

About 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid

2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid (PubChem CID 104507415) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid
PubChem CID104507415
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1ncc([N+](=O)[O-])c(C)c1Br)C(=O)O
InChIInChI=1S/C12H16BrN3O4/c1-4-5-12(3,11(17)18)15-10-9(13)7(2)8(6-14-10)16(19)20/h6H,4-5H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyCVEKSHAFBDREPU-UHFFFAOYSA-N
XLogP3.12
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid?
The IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid (CID 104507415) is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid is CCCC(C)(Nc1ncc([N+](=O)[O-])c(C)c1Br)C(=O)O.
What is the InChIKey of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid?
The InChIKey is CVEKSHAFBDREPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c1-4-5-12(3,11(17)18)15-10-9(13)7(2)8(6-14-10)16(19)20/h6H,4-5H2,1-3H3,(H,14,15)(H,17,18).
What are the key properties of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid?
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid has a molecular weight of 346.18 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 104507415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).