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

C6H5NO4S — CID 58913445

IUPAC2-(5-nitrothiophen-3-yl)acetic acid
SMILESO=C(O)Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C6H5NO4S/c8-6(9)2-4-1-5(7(10)11)12-3-4/h1,3H,2H2,(H,8,9)
InChIKeyLXSQPNZFWWFIBT-UHFFFAOYSA-N
MW187.18 g/mol
LogP1.28
Rot. Bonds3

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

2-(5-nitrothiophen-3-yl)acetic acid (PubChem CID 58913445) has the molecular formula C6H5NO4S and a molecular weight of 187.18 g/mol. Its IUPAC name is 2-(5-nitrothiophen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-nitrothiophen-3-yl)acetic acid
PubChem CID58913445
Molecular FormulaC6H5NO4S
Molecular Weight187.18 g/mol
Exact Mass186.99
IUPAC Name2-(5-nitrothiophen-3-yl)acetic acid
SMILESO=C(O)Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C6H5NO4S/c8-6(9)2-4-1-5(7(10)11)12-3-4/h1,3H,2H2,(H,8,9)
InChIKeyLXSQPNZFWWFIBT-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-[(5-nitrothiophen-3-yl)methyl]propanedioic acid
CID 170895363
(5-nitrothiophen-3-yl)methanamine
CID 60749253
1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one
CID 67730418
2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79606318
(5-nitrothiophen-3-yl)methanesulfonamide
CID 62083503
3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 60810576
4-[(5-nitrothiophen-3-yl)methylamino]butanamide
CID 60863590
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
5-nitrothiophene-3-carboxylate
CID 6975462
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
2-(4-nitrothiophen-2-yl)acetic acid
CID 82405574
2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
CID 79811416

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitrothiophen-3-yl)acetic acid?
The IUPAC name of 2-(5-nitrothiophen-3-yl)acetic acid (CID 58913445) is 2-(5-nitrothiophen-3-yl)acetic acid.
What is the SMILES notation for 2-(5-nitrothiophen-3-yl)acetic acid?
The canonical SMILES for 2-(5-nitrothiophen-3-yl)acetic acid is O=C(O)Cc1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-(5-nitrothiophen-3-yl)acetic acid?
The InChIKey is LXSQPNZFWWFIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4S/c8-6(9)2-4-1-5(7(10)11)12-3-4/h1,3H,2H2,(H,8,9).
What are the key properties of 2-(5-nitrothiophen-3-yl)acetic acid?
2-(5-nitrothiophen-3-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-(5-nitrothiophen-3-yl)acetic acid is sourced from PubChem (CID 58913445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).