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

C8H8BrN3O4 — CID 61229415

IUPAC3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
SMILESO=C(O)CCNc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8BrN3O4/c9-5-3-6(12(15)16)8(11-4-5)10-2-1-7(13)14/h3-4H,1-2H2,(H,10,11)(H,13,14)
InChIKeyNNWNFYIMYFUFTD-UHFFFAOYSA-N
MW290.07 g/mol
LogP1.64
Rot. Bonds5

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

3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid (PubChem CID 61229415) has the molecular formula C8H8BrN3O4 and a molecular weight of 290.07 g/mol. Its IUPAC name is 3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
PubChem CID61229415
Molecular FormulaC8H8BrN3O4
Molecular Weight290.07 g/mol
Exact Mass288.97
IUPAC Name3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
SMILESO=C(O)CCNc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8BrN3O4/c9-5-3-6(12(15)16)8(11-4-5)10-2-1-7(13)14/h3-4H,1-2H2,(H,10,11)(H,13,14)
InChIKeyNNWNFYIMYFUFTD-UHFFFAOYSA-N
XLogP1.64
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 51.64
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

4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid
CID 114285521
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 80539678
5-bromo-N-(2-methylsulfinylethyl)-3-nitropyridin-2-amine
CID 75381292
5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine
CID 97227168
1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312185
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 115430155
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
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol
CID 115698431
3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 61228645
2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol
CID 133384900
5-bromo-2-chloro-3-nitropyridine;1-[(5-bromo-3-nitro-2-pyridinyl)amino]propan-2-ol
CID 162205567

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid (CID 61229415) is 3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid is O=C(O)CCNc1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid?
The InChIKey is NNWNFYIMYFUFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3O4/c9-5-3-6(12(15)16)8(11-4-5)10-2-1-7(13)14/h3-4H,1-2H2,(H,10,11)(H,13,14).
What are the key properties of 3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid?
3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid has a molecular weight of 290.07 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 61229415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).