2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid

C9H9BrN2O4 — CID 104572111

IUPAC2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid
SMILESCCC(C(=O)O)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9BrN2O4/c1-2-6(9(13)14)8-7(12(15)16)3-5(10)4-11-8/h3-4,6H,2H2,1H3,(H,13,14)
InChIKeyKQANMRSTNGNXSP-UHFFFAOYSA-N
MW289.08 g/mol
LogP2.33
Rot. Bonds4

About 2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid

2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid (PubChem CID 104572111) has the molecular formula C9H9BrN2O4 and a molecular weight of 289.08 g/mol. Its IUPAC name is 2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid.

Molecular Properties

Compound Name2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid
PubChem CID104572111
Molecular FormulaC9H9BrN2O4
Molecular Weight289.08 g/mol
Exact Mass287.97
IUPAC Name2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid
SMILESCCC(C(=O)O)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9BrN2O4/c1-2-6(9(13)14)8-7(12(15)16)3-5(10)4-11-8/h3-4,6H,2H2,1H3,(H,13,14)
InChIKeyKQANMRSTNGNXSP-UHFFFAOYSA-N
XLogP2.33
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(5-bromo-3-chloro-2-pyridinyl)butanoic acid
CID 103584278
3-(5-bromo-3-nitro-2-pyridinyl)butan-2-one
CID 63196866
2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid
CID 104572156
2-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]butanoic acid
CID 106797344
2-(5-chloro-3-nitro-2-pyridinyl)pentanoic acid
CID 104571916
5-bromo-2-(2-bromo-4-methylpentan-3-yl)-3-nitropyridine
CID 63205269
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 80539678
3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 61228645
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid
CID 61230176
2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571553
3-(4-bromo-2-nitrophenyl)pentan-2-one
CID 63196565
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 115430155

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid?
The IUPAC name of 2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid (CID 104572111) is 2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid.
What is the SMILES notation for 2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid?
The canonical SMILES for 2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid is CCC(C(=O)O)c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid?
The InChIKey is KQANMRSTNGNXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O4/c1-2-6(9(13)14)8-7(12(15)16)3-5(10)4-11-8/h3-4,6H,2H2,1H3,(H,13,14).
What are the key properties of 2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid?
2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid has a molecular weight of 289.08 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid is sourced from PubChem (CID 104572111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).