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

C10H12BrN3O4 — CID 80539678

IUPAC4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
SMILESCC(CCNc1ncc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H12BrN3O4/c1-6(10(15)16)2-3-12-9-8(14(17)18)4-7(11)5-13-9/h4-6H,2-3H2,1H3,(H,12,13)(H,15,16)
InChIKeyQAABWDQAANDQAI-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.28
Rot. Bonds6

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

4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid (PubChem CID 80539678) has the molecular formula C10H12BrN3O4 and a molecular weight of 318.13 g/mol. Its IUPAC name is 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
PubChem CID80539678
Molecular FormulaC10H12BrN3O4
Molecular Weight318.13 g/mol
Exact Mass317.00
IUPAC Name4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
SMILESCC(CCNc1ncc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H12BrN3O4/c1-6(10(15)16)2-3-12-9-8(14(17)18)4-7(11)5-13-9/h4-6H,2-3H2,1H3,(H,12,13)(H,15,16)
InChIKeyQAABWDQAANDQAI-UHFFFAOYSA-N
XLogP2.28
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.28
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]-2,2-dimethylbutanoic acid
CID 114285521
5-bromo-2-chloro-3-nitropyridine;1-[(5-bromo-3-nitro-2-pyridinyl)amino]propan-2-ol
CID 162205567
5-bromo-N-(2-methylsulfinylethyl)-3-nitropyridin-2-amine
CID 75381292
5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine
CID 97227168
3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 80708503
N-(5-bromo-3-nitro-2-pyridinyl)-N',2-dimethylpropane-1,3-diamine
CID 113282676
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 115430155
2-[(5-bromo-3-nitro-2-pyridinyl)amino]-N-propylpropanamide
CID 61480118
2-[(5-bromo-3-nitro-2-pyridinyl)amino]propanamide
CID 61229226
4-[(5-methyl-3-nitro-2-pyridinyl)amino]butan-2-ol
CID 66281150
1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312185

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid (CID 80539678) is 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid is CC(CCNc1ncc(Br)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid?
The InChIKey is QAABWDQAANDQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O4/c1-6(10(15)16)2-3-12-9-8(14(17)18)4-7(11)5-13-9/h4-6H,2-3H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid?
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid has a molecular weight of 318.13 g/mol, XLogP of 2.28, 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-methylbutanoic acid is sourced from PubChem (CID 80539678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).