2-(4-nitrothiophen-2-yl)acetic acid

C6H5NO4S — CID 82405574

IUPAC2-(4-nitrothiophen-2-yl)acetic acid
SMILESO=C(O)Cc1cc([N+](=O)[O-])cs1
InChIInChI=1S/C6H5NO4S/c8-6(9)2-5-1-4(3-12-5)7(10)11/h1,3H,2H2,(H,8,9)
InChIKeyVQEIYHNXLQBUOF-UHFFFAOYSA-N
MW187.18 g/mol
LogP1.28
Rot. Bonds3

About 2-(4-nitrothiophen-2-yl)acetic acid

2-(4-nitrothiophen-2-yl)acetic acid (PubChem CID 82405574) has the molecular formula C6H5NO4S and a molecular weight of 187.18 g/mol. Its IUPAC name is 2-(4-nitrothiophen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-nitrothiophen-2-yl)acetic acid
PubChem CID82405574
Molecular FormulaC6H5NO4S
Molecular Weight187.18 g/mol
Exact Mass186.99
IUPAC Name2-(4-nitrothiophen-2-yl)acetic acid
SMILESO=C(O)Cc1cc([N+](=O)[O-])cs1
InChIInChI=1S/C6H5NO4S/c8-6(9)2-5-1-4(3-12-5)7(10)11/h1,3H,2H2,(H,8,9)
InChIKeyVQEIYHNXLQBUOF-UHFFFAOYSA-N
XLogP1.28
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.18
LogP ≤ 51.28
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

2-(4-nitrothiophen-2-yl)ethyl carbonochloridate
CID 57053690
2-(4-hydroxythiophen-2-yl)acetic acid
CID 119087803
2-(5-nitrothiophen-3-yl)acetic acid
CID 58913445
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
2-(5-nitro-2-oxo-1H-pyridin-3-yl)acetic acid
CID 83814946
2-(2-chloro-3-methyl-5-nitrophenyl)acetic acid
CID 119024466
3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid
CID 54499378
2-[3-(bromomethyl)-2-fluoro-5-nitrophenyl]acetic acid
CID 171010724
2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid
CID 170481695
2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879174
N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide
CID 47250405
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrothiophen-2-yl)acetic acid?
The IUPAC name of 2-(4-nitrothiophen-2-yl)acetic acid (CID 82405574) is 2-(4-nitrothiophen-2-yl)acetic acid.
What is the SMILES notation for 2-(4-nitrothiophen-2-yl)acetic acid?
The canonical SMILES for 2-(4-nitrothiophen-2-yl)acetic acid is O=C(O)Cc1cc([N+](=O)[O-])cs1.
What is the InChIKey of 2-(4-nitrothiophen-2-yl)acetic acid?
The InChIKey is VQEIYHNXLQBUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4S/c8-6(9)2-5-1-4(3-12-5)7(10)11/h1,3H,2H2,(H,8,9).
What are the key properties of 2-(4-nitrothiophen-2-yl)acetic acid?
2-(4-nitrothiophen-2-yl)acetic acid has a molecular weight of 187.18 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrothiophen-2-yl)acetic acid is sourced from PubChem (CID 82405574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).