2-(5-bromo-3-nitrothiophen-2-yl)acetic acid

C6H4BrNO4S — CID 174559070

IUPAC2-(5-bromo-3-nitrothiophen-2-yl)acetic acid
SMILESO=C(O)Cc1sc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4BrNO4S/c7-5-1-3(8(11)12)4(13-5)2-6(9)10/h1H,2H2,(H,9,10)
InChIKeyRRFPMCNOESNVIS-UHFFFAOYSA-N
MW266.07 g/mol
LogP2.05
Rot. Bonds3

About 2-(5-bromo-3-nitrothiophen-2-yl)acetic acid

2-(5-bromo-3-nitrothiophen-2-yl)acetic acid (PubChem CID 174559070) has the molecular formula C6H4BrNO4S and a molecular weight of 266.07 g/mol. Its IUPAC name is 2-(5-bromo-3-nitrothiophen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-3-nitrothiophen-2-yl)acetic acid
PubChem CID174559070
Molecular FormulaC6H4BrNO4S
Molecular Weight266.07 g/mol
Exact Mass264.90
IUPAC Name2-(5-bromo-3-nitrothiophen-2-yl)acetic acid
SMILESO=C(O)Cc1sc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4BrNO4S/c7-5-1-3(8(11)12)4(13-5)2-6(9)10/h1H,2H2,(H,9,10)
InChIKeyRRFPMCNOESNVIS-UHFFFAOYSA-N
XLogP2.05
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.07
LogP ≤ 52.05
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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Related Compounds

5-bromo-2-(carboxymethyl)thiophene-3-carboxylic acid
CID 82667121
(5-bromo-3-nitrothiophen-2-yl)methyl formate
CID 174565561
2-(5-bromo-2-fluoro-4-nitrophenyl)acetic acid
CID 90489680
2-(5-bromo-2-methyl-3-nitrophenyl)acetic acid
CID 53482079
2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid
CID 131613589
2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid
CID 118827340
2-(4-nitro-1,3-thiazol-5-yl)acetic acid
CID 83876882
2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid
CID 171007604
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid
CID 171010475
2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
CID 171012046
2-[2-(bromomethyl)-5-fluoro-3-nitrophenyl]acetic acid
CID 171011427

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-nitrothiophen-2-yl)acetic acid?
The IUPAC name of 2-(5-bromo-3-nitrothiophen-2-yl)acetic acid (CID 174559070) is 2-(5-bromo-3-nitrothiophen-2-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-3-nitrothiophen-2-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-3-nitrothiophen-2-yl)acetic acid is O=C(O)Cc1sc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(5-bromo-3-nitrothiophen-2-yl)acetic acid?
The InChIKey is RRFPMCNOESNVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO4S/c7-5-1-3(8(11)12)4(13-5)2-6(9)10/h1H,2H2,(H,9,10).
What are the key properties of 2-(5-bromo-3-nitrothiophen-2-yl)acetic acid?
2-(5-bromo-3-nitrothiophen-2-yl)acetic acid has a molecular weight of 266.07 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-nitrothiophen-2-yl)acetic acid is sourced from PubChem (CID 174559070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).