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

C9H10BrN3O4 — CID 104507410

IUPAC2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
SMILESCc1c([N+](=O)[O-])cnc(NC(C)C(=O)O)c1Br
InChIInChI=1S/C9H10BrN3O4/c1-4-6(13(16)17)3-11-8(7(4)10)12-5(2)9(14)15/h3,5H,1-2H3,(H,11,12)(H,14,15)
InChIKeyZSNXBAGWMDQZQS-UHFFFAOYSA-N
MW304.10 g/mol
LogP1.95
Rot. Bonds4

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

2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid (PubChem CID 104507410) has the molecular formula C9H10BrN3O4 and a molecular weight of 304.10 g/mol. Its IUPAC name is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
PubChem CID104507410
Molecular FormulaC9H10BrN3O4
Molecular Weight304.10 g/mol
Exact Mass302.99
IUPAC Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
SMILESCc1c([N+](=O)[O-])cnc(NC(C)C(=O)O)c1Br
InChIInChI=1S/C9H10BrN3O4/c1-4-6(13(16)17)3-11-8(7(4)10)12-5(2)9(14)15/h3,5H,1-2H3,(H,11,12)(H,14,15)
InChIKeyZSNXBAGWMDQZQS-UHFFFAOYSA-N
XLogP1.95
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 51.95
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-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol
CID 104576427
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 104507854
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 113420641
3-bromo-4-methyl-N-(5-methylhexan-2-yl)-5-nitropyridin-2-amine
CID 104508000
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 113428647
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 114144430
3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 104507839
3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine
CID 104507868
N-[1-(4-aminophenyl)ethyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 116650589
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 104507474
3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine
CID 104576590
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 104507923

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid (CID 104507410) is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid is Cc1c([N+](=O)[O-])cnc(NC(C)C(=O)O)c1Br.
What is the InChIKey of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid?
The InChIKey is ZSNXBAGWMDQZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O4/c1-4-6(13(16)17)3-11-8(7(4)10)12-5(2)9(14)15/h3,5H,1-2H3,(H,11,12)(H,14,15).
What are the key properties of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid?
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid has a molecular weight of 304.10 g/mol, XLogP of 1.95, 4 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]propanoic acid is sourced from PubChem (CID 104507410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).