4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid

C11H6BrN3O4S — CID 115382289

IUPAC4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C11H6BrN3O4S/c12-6-1-2-8(10(16)17)9(3-6)20-11-13-4-7(5-14-11)15(18)19/h1-5H,(H,16,17)
InChIKeyCGRCGARFUSKCPF-UHFFFAOYSA-N
MW356.16 g/mol
LogP3.00
Rot. Bonds4

About 4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid

4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 115382289) has the molecular formula C11H6BrN3O4S and a molecular weight of 356.16 g/mol. Its IUPAC name is 4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID115382289
Molecular FormulaC11H6BrN3O4S
Molecular Weight356.16 g/mol
Exact Mass354.93
IUPAC Name4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Br)cc1Sc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C11H6BrN3O4S/c12-6-1-2-8(10(16)17)9(3-6)20-11-13-4-7(5-14-11)15(18)19/h1-5H,(H,16,17)
InChIKeyCGRCGARFUSKCPF-UHFFFAOYSA-N
XLogP3.00
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-bromo-2-(5-iodopyrimidin-2-yl)sulfanylbenzoic acid
CID 116648322
4-bromo-2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 115382260
4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 115382255
4-bromo-2-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
CID 113298491
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
4-bromo-2-(5-iodopyrimidin-4-yl)sulfanylbenzoic acid
CID 115382258
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
4-bromo-2-[(3-chloro-4-pyridinyl)sulfanyl]benzoic acid
CID 113298489
2-[(5-bromo-3-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 61229419
2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629363
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
4-bromo-2-thieno[2,3-d]pyrimidin-4-ylsulfanylbenzoic acid
CID 115382265

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid (CID 115382289) is 4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid is O=C(O)c1ccc(Br)cc1Sc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is CGRCGARFUSKCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O4S/c12-6-1-2-8(10(16)17)9(3-6)20-11-13-4-7(5-14-11)15(18)19/h1-5H,(H,16,17).
What are the key properties of 4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid?
4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid has a molecular weight of 356.16 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5-nitropyrimidin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 115382289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).