3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid

C12H7ClN2O4S — CID 115542669

IUPAC3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(Sc2ncccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H7ClN2O4S/c13-8-4-2-6-14-11(8)20-9-5-1-3-7(12(16)17)10(9)15(18)19/h1-6H,(H,16,17)
InChIKeyXBCXZKGYDNPPNM-UHFFFAOYSA-N
MW310.72 g/mol
LogP3.49
Rot. Bonds4

About 3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid

3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid (PubChem CID 115542669) has the molecular formula C12H7ClN2O4S and a molecular weight of 310.72 g/mol. Its IUPAC name is 3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid
PubChem CID115542669
Molecular FormulaC12H7ClN2O4S
Molecular Weight310.72 g/mol
Exact Mass309.98
IUPAC Name3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(Sc2ncccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H7ClN2O4S/c13-8-4-2-6-14-11(8)20-9-5-1-3-7(12(16)17)10(9)15(18)19/h1-6H,(H,16,17)
InChIKeyXBCXZKGYDNPPNM-UHFFFAOYSA-N
XLogP3.49
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 53.49
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid?
The IUPAC name of 3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid (CID 115542669) is 3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid?
The canonical SMILES for 3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid is O=C(O)c1cccc(Sc2ncccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid?
The InChIKey is XBCXZKGYDNPPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O4S/c13-8-4-2-6-14-11(8)20-9-5-1-3-7(12(16)17)10(9)15(18)19/h1-6H,(H,16,17).
What are the key properties of 3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid?
3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid has a molecular weight of 310.72 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid is sourced from PubChem (CID 115542669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).