2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid

C8H5BrN2O6 — CID 68655260

IUPAC2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrN2O6/c9-3-1-10-2-4(11(16)17)5(3)6(7(12)13)8(14)15/h1-2,6H,(H,12,13)(H,14,15)
InChIKeyKVXLXAIWXVYLRE-UHFFFAOYSA-N
MW305.04 g/mol
LogP1.01
Rot. Bonds4

About 2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid

2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid (PubChem CID 68655260) has the molecular formula C8H5BrN2O6 and a molecular weight of 305.04 g/mol. Its IUPAC name is 2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid.

Molecular Properties

Compound Name2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid
PubChem CID68655260
Molecular FormulaC8H5BrN2O6
Molecular Weight305.04 g/mol
Exact Mass303.93
IUPAC Name2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrN2O6/c9-3-1-10-2-4(11(16)17)5(3)6(7(12)13)8(14)15/h1-2,6H,(H,12,13)(H,14,15)
InChIKeyKVXLXAIWXVYLRE-UHFFFAOYSA-N
XLogP1.01
TPSA130.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.04
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-nitropyridine-4-carbaldehyde
CID 130966460
2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid
CID 107768333
2-bromo-4-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
CID 118992528
4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid
CID 103519765
1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid
CID 103519000
2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol
CID 103519510
3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 103519732
3-hydroxy-5-nitropyridine-4-carboxylic acid
CID 131167695
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 103877965
6-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103519064
2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid
CID 104629629
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid
CID 103518872

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid?
The IUPAC name of 2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid (CID 68655260) is 2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid.
What is the SMILES notation for 2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid?
The canonical SMILES for 2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid is O=C(O)C(C(=O)O)c1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid?
The InChIKey is KVXLXAIWXVYLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O6/c9-3-1-10-2-4(11(16)17)5(3)6(7(12)13)8(14)15/h1-2,6H,(H,12,13)(H,14,15).
What are the key properties of 2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid?
2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid has a molecular weight of 305.04 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid is sourced from PubChem (CID 68655260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).