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

C12H7BrN2O4S — CID 115932602

IUPAC2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Sc1ncccc1Br
InChIInChI=1S/C12H7BrN2O4S/c13-8-4-2-6-14-11(8)20-10-7(12(16)17)3-1-5-9(10)15(18)19/h1-6H,(H,16,17)
InChIKeyRMNCFJVOUKTFJM-UHFFFAOYSA-N
MW355.17 g/mol
LogP3.60
Rot. Bonds4

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

2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid (PubChem CID 115932602) has the molecular formula C12H7BrN2O4S and a molecular weight of 355.17 g/mol. Its IUPAC name is 2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
PubChem CID115932602
Molecular FormulaC12H7BrN2O4S
Molecular Weight355.17 g/mol
Exact Mass353.93
IUPAC Name2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1Sc1ncccc1Br
InChIInChI=1S/C12H7BrN2O4S/c13-8-4-2-6-14-11(8)20-10-7(12(16)17)3-1-5-9(10)15(18)19/h1-6H,(H,16,17)
InChIKeyRMNCFJVOUKTFJM-UHFFFAOYSA-N
XLogP3.60
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 53.60
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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Related Compounds

2-[(3-chloro-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932605
2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid
CID 610867
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112696
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid
CID 115932586
2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 63062958
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620
2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
CID 115932593
2-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103470136
2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 79174033
3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid
CID 115542669
4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 61373158
bis(2-nitrobenzoic acid);pyrimidin-2-amine
CID 87271510

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid?
The IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid (CID 115932602) is 2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1Sc1ncccc1Br.
What is the InChIKey of 2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid?
The InChIKey is RMNCFJVOUKTFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O4S/c13-8-4-2-6-14-11(8)20-10-7(12(16)17)3-1-5-9(10)15(18)19/h1-6H,(H,16,17).
What are the key properties of 2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid?
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid has a molecular weight of 355.17 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid is sourced from PubChem (CID 115932602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).