2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid

C13H6Cl2N2O5 — CID 14091944

IUPAC2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1C(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C13H6Cl2N2O5/c14-10-4-3-8(12(15)16-10)11(18)7-2-1-6(17(21)22)5-9(7)13(19)20/h1-5H,(H,19,20)
InChIKeyURMQKUTWCUVQKY-UHFFFAOYSA-N
MW341.11 g/mol
LogP3.23
Rot. Bonds4

About 2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid

2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid (PubChem CID 14091944) has the molecular formula C13H6Cl2N2O5 and a molecular weight of 341.11 g/mol. Its IUPAC name is 2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid
PubChem CID14091944
Molecular FormulaC13H6Cl2N2O5
Molecular Weight341.11 g/mol
Exact Mass339.97
IUPAC Name2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1C(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C13H6Cl2N2O5/c14-10-4-3-8(12(15)16-10)11(18)7-2-1-6(17(21)22)5-9(7)13(19)20/h1-5H,(H,19,20)
InChIKeyURMQKUTWCUVQKY-UHFFFAOYSA-N
XLogP3.23
TPSA110.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.11
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

bis(4-nitrophthalic acid);zirconium
CID 5176883
CID 161054765
CID 161054765
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
6-chloro-2-(3-nitrophenoxy)pyridine-3-carboxylic acid
CID 63376850
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
2,6-dichloropyridine-3-carbonyl chloride;2,6-dichloropyridine-3-carboxylic acid
CID 159765877
6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid
CID 63379935
2-iodo-5-nitrobenzoic acid
CID 3848745
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
2-(4-chlorophenyl)-4-nitrobenzoic acid
CID 53225851

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid?
The IUPAC name of 2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid (CID 14091944) is 2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1C(=O)c1ccc(Cl)nc1Cl.
What is the InChIKey of 2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid?
The InChIKey is URMQKUTWCUVQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2N2O5/c14-10-4-3-8(12(15)16-10)11(18)7-2-1-6(17(21)22)5-9(7)13(19)20/h1-5H,(H,19,20).
What are the key properties of 2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid?
2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid has a molecular weight of 341.11 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid is sourced from PubChem (CID 14091944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).