4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid

C11H14BrN3O4 — CID 114285521

IUPAC4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNc1ncc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H14BrN3O4/c1-11(2,10(16)17)3-4-13-9-8(15(18)19)5-7(12)6-14-9/h5-6H,3-4H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyREDBWSISVGRRFP-UHFFFAOYSA-N
MW332.15 g/mol
LogP2.67
Rot. Bonds6

About 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid

4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid (PubChem CID 114285521) has the molecular formula C11H14BrN3O4 and a molecular weight of 332.15 g/mol. Its IUPAC name is 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid
PubChem CID114285521
Molecular FormulaC11H14BrN3O4
Molecular Weight332.15 g/mol
Exact Mass331.02
IUPAC Name4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNc1ncc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H14BrN3O4/c1-11(2,10(16)17)3-4-13-9-8(15(18)19)5-7(12)6-14-9/h5-6H,3-4H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyREDBWSISVGRRFP-UHFFFAOYSA-N
XLogP2.67
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.67
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

3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
CID 61229415
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 80539678
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 115430155
5-bromo-N-(2-methylsulfinylethyl)-3-nitropyridin-2-amine
CID 75381292
5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine
CID 97227168
5-bromo-N-(2-cyclopentylethyl)-3-nitropyridin-2-amine
CID 61227864
5-bromo-3-nitro-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 61229223
1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312185
5-bromo-2-chloro-3-nitropyridine;1-[(5-bromo-3-nitro-2-pyridinyl)amino]propan-2-ol
CID 162205567
2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol
CID 133384900
5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine
CID 71969227
5-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-3-nitropyridin-2-amine
CID 103768236

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid (CID 114285521) is 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid is CC(C)(CCNc1ncc(Br)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid?
The InChIKey is REDBWSISVGRRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4/c1-11(2,10(16)17)3-4-13-9-8(15(18)19)5-7(12)6-14-9/h5-6H,3-4H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid?
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid has a molecular weight of 332.15 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 114285521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).