3-bromo-6-nitropyridine-2-carboxylic acid

C6H3BrN2O4 — CID 130773818

IUPAC3-bromo-6-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1nc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C6H3BrN2O4/c7-3-1-2-4(9(12)13)8-5(3)6(10)11/h1-2H,(H,10,11)
InChIKeyDTMSNCABAVRXTK-UHFFFAOYSA-N
MW247.00 g/mol
LogP1.45
Rot. Bonds2

About 3-bromo-6-nitropyridine-2-carboxylic acid

3-bromo-6-nitropyridine-2-carboxylic acid (PubChem CID 130773818) has the molecular formula C6H3BrN2O4 and a molecular weight of 247.00 g/mol. Its IUPAC name is 3-bromo-6-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-6-nitropyridine-2-carboxylic acid
PubChem CID130773818
Molecular FormulaC6H3BrN2O4
Molecular Weight247.00 g/mol
Exact Mass245.93
IUPAC Name3-bromo-6-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1nc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C6H3BrN2O4/c7-3-1-2-4(9(12)13)8-5(3)6(10)11/h1-2H,(H,10,11)
InChIKeyDTMSNCABAVRXTK-UHFFFAOYSA-N
XLogP1.45
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.00
LogP ≤ 51.45
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-bromo-6-nitropyridine-3-carboxylic acid
CID 130822833
3-bromo-2-chloro-6-nitropyridine
CID 130779079
(3-bromo-6-nitro-2-pyridinyl)methanol
CID 130772164
2-(3-bromo-6-nitro-2-pyridinyl)acetonitrile
CID 131216692
methyl 3-chloro-6-nitropyridine-2-carboxylate
CID 130837719
3-bromo-4-nitropyridine-2-carboxylic acid
CID 131073239
4-bromo-1-(2-nitrophenyl)pyrazole-3-carboxylic acid
CID 116818684
2-bromo-6-nitropyridine-3-carbonitrile
CID 118990740
4-(difluoromethyl)-3-methyl-6-nitropyridine-2-carboxylic acid
CID 130088350
5-bromo-2-(2-methyl-5-nitrophenyl)pyrimidine-4-carboxylic acid
CID 106512151
1,4-dinitropyrazole-3-carboxylic acid
CID 19620662
2-[(2,6-dinitro-3-pyridinyl)oxy]-2-methylpropanoic acid
CID 150617261

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-nitropyridine-2-carboxylic acid?
The IUPAC name of 3-bromo-6-nitropyridine-2-carboxylic acid (CID 130773818) is 3-bromo-6-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 3-bromo-6-nitropyridine-2-carboxylic acid?
The canonical SMILES for 3-bromo-6-nitropyridine-2-carboxylic acid is O=C(O)c1nc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 3-bromo-6-nitropyridine-2-carboxylic acid?
The InChIKey is DTMSNCABAVRXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2O4/c7-3-1-2-4(9(12)13)8-5(3)6(10)11/h1-2H,(H,10,11).
What are the key properties of 3-bromo-6-nitropyridine-2-carboxylic acid?
3-bromo-6-nitropyridine-2-carboxylic acid has a molecular weight of 247.00 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 130773818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).