2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid

C11H6BrNO4S — CID 151133115

IUPAC2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1-c1ccsc1Br
InChIInChI=1S/C11H6BrNO4S/c12-10-8(3-4-18-10)7-2-1-6(13(16)17)5-9(7)11(14)15/h1-5H,(H,14,15)
InChIKeyMUQLFMPYAFCWEB-UHFFFAOYSA-N
MW328.14 g/mol
LogP3.78
Rot. Bonds3

About 2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid

2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid (PubChem CID 151133115) has the molecular formula C11H6BrNO4S and a molecular weight of 328.14 g/mol. Its IUPAC name is 2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid
PubChem CID151133115
Molecular FormulaC11H6BrNO4S
Molecular Weight328.14 g/mol
Exact Mass326.92
IUPAC Name2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1-c1ccsc1Br
InChIInChI=1S/C11H6BrNO4S/c12-10-8(3-4-18-10)7-2-1-6(13(16)17)5-9(7)11(14)15/h1-5H,(H,14,15)
InChIKeyMUQLFMPYAFCWEB-UHFFFAOYSA-N
XLogP3.78
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid?
The IUPAC name of 2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid (CID 151133115) is 2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccsc1Br.
What is the InChIKey of 2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid?
The InChIKey is MUQLFMPYAFCWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrNO4S/c12-10-8(3-4-18-10)7-2-1-6(13(16)17)5-9(7)11(14)15/h1-5H,(H,14,15).
What are the key properties of 2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid?
2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid has a molecular weight of 328.14 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromothiophen-3-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 151133115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).